MMsINC Database Search


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MMsINC code: MMs02818372

Type: Neutral
Formula: C₂₆H₂₁NO₃

SMILES:

Oc1ccc2n(c3c(c2c1C(OC)=O)cc1c(c3)cccc1)Cc1cc(ccc1)C

InChI:

InChI=1/C26H21NO3/c1-16-6-5-7-17(12-16)15-27-21-10-11-23(28)25(26(29)30-2)24(21)20-13-18-8-3-4-9-19(18)14-22(20)27/h3-14,28H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.58 kcal/mol

Physical Properties
Molecular Weight: 395.458 g/mol	logS: -7.55495	SlogP: 6.06302	Reactive groups: 0

Topological Properties
Globularity: 0.131973	Sterimol/B1: 3.0478	Sterimol/B2: 5.30309	Sterimol/B3: 6.03245
Sterimol/B4: 7.84838	Sterimol/L: 14.8441

Surface and Volume Properties
Accessible surface: 648.081	Positive charged surface: 368.832	Negative charged surface: 258.539	Volume: 385.875
Hydrophobic surface: 561.243	Hydrophilic surface: 86.838

Pharmacophoric Properties
Hydrogen bond donors: 1	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.