MMsINC Database Search


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MMsINC code: MMs02571264

Type: Neutral
Formula: C₂₇H₁₆F₃NO₅

SMILES:

FC(F)(F)C=1Oc2c(ccc(OCc3ccc([N+](=O)[O-])cc3)c2)C(=O)C=1c1c2
c(ccc1)cccc2

InChI:

InChI=1/C27H16F3NO5/c28-27(29,30)26-24(21-7-3-5-17-4-1-2-6-20(17)21)25(32)22-13-12-19(14-23(22)36-26)35-15-16-8-10-18(11-9-16)31(33)34/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.341 kcal/mol

Physical Properties
Molecular Weight: 491.421 g/mol	logS: -10.1275	SlogP: 7.562	Reactive groups: 1

Topological Properties
Globularity: 0.0487279	Sterimol/B1: 2.57454	Sterimol/B2: 4.35542	Sterimol/B3: 4.92189
Sterimol/B4: 7.18338	Sterimol/L: 22.1564

Surface and Volume Properties
Accessible surface: 724.649	Positive charged surface: 311.176	Negative charged surface: 407.085	Volume: 415.25
Hydrophobic surface: 523.509	Hydrophilic surface: 201.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.