MMsINC Database Search


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MMsINC code: MMs03547384

Type: Neutral
Formula: C₂₀H₁₃NO₂

SMILES:

Oc1c2c(c3c4c5c(ccc4[nH]c3cc2)cccc5)ccc1O

InChI:

InChI=1/C20H13NO2/c22-17-10-7-13-14(20(17)23)6-9-16-19(13)18-12-4-2-1-3-11(12)5-8-15(18)21-16/h1-10,21-23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.204 kcal/mol

Physical Properties
Molecular Weight: 299.329 g/mol	logS: -6.55332	SlogP: 5.0387	Reactive groups: 0

Topological Properties
Globularity: 0.00926338	Sterimol/B1: 2.50316	Sterimol/B2: 2.51367	Sterimol/B3: 2.71841
Sterimol/B4: 7.75659	Sterimol/L: 13.7737

Surface and Volume Properties
Accessible surface: 493.486	Positive charged surface: 257.264	Negative charged surface: 207.223	Volume: 278.75
Hydrophobic surface: 380.242	Hydrophilic surface: 113.244

Pharmacophoric Properties
Hydrogen bond donors: 3	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.