MMsINC Database Search


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MMsINC code: MMs03217570

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

OC1C=Cc2c(c3c(nccc3)cc2)C1O

InChI:

InChI=1/C13H11NO2/c15-11-6-4-8-3-5-10-9(2-1-7-14-10)12(8)13(11)16/h1-7,11,13,15-16H/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5335 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.17012	SlogP: 1.7514	Reactive groups: 0

Topological Properties
Globularity: 0.0973105	Sterimol/B1: 2.43633	Sterimol/B2: 3.53916	Sterimol/B3: 3.56399
Sterimol/B4: 6.29759	Sterimol/L: 12.0284

Surface and Volume Properties
Accessible surface: 399.873	Positive charged surface: 254.994	Negative charged surface: 139.343	Volume: 202.375
Hydrophobic surface: 276.882	Hydrophilic surface: 122.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.