MMsINC Database Search


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MMsINC code: MMs02217008

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O(C)c1cc2cc([nH]c2cc1)-c1ccccc1

InChI:

InChI=1/C15H13NO/c1-17-13-7-8-14-12(9-13)10-15(16-14)11-5-3-2-4-6-11/h2-10,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5146 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -4.12034	SlogP: 3.8435	Reactive groups: 0

Topological Properties
Globularity: 0.00353674	Sterimol/B1: 2.37405	Sterimol/B2: 2.37507	Sterimol/B3: 3.53267
Sterimol/B4: 4.38279	Sterimol/L: 16.1389

Surface and Volume Properties
Accessible surface: 458.527	Positive charged surface: 268.562	Negative charged surface: 183.737	Volume: 229.125
Hydrophobic surface: 425.568	Hydrophilic surface: 32.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.