MMsINC Database Search


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MMsINC code: MMs02455469

Type: Neutral
Formula: C₂₅H₁₇NO₆

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1CCCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C25H17NO6/c27-18-12-13(6-5-11-26-24(31)16-9-3-4-10-17(16)25(26)32)21(28)20-19(18)22(29)14-7-1-2-8-15(14)23(20)30/h1-4,7-10,12,27-28H,5-6,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6839 kcal/mol

Physical Properties
Molecular Weight: 427.412 g/mol	logS: -5.74209	SlogP: 3.10197	Reactive groups: 0

Topological Properties
Globularity: 0.075981	Sterimol/B1: 3.0707	Sterimol/B2: 3.27366	Sterimol/B3: 5.12666
Sterimol/B4: 6.79204	Sterimol/L: 19.4071

Surface and Volume Properties
Accessible surface: 669.217	Positive charged surface: 375.521	Negative charged surface: 293.697	Volume: 379.875
Hydrophobic surface: 460.875	Hydrophilic surface: 208.342

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.