MMsINC Database Search


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MMsINC code: MMs01120255

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O(Cc1ccccc1)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C15H13NO/c1-2-5-12(6-3-1)11-17-14-8-4-7-13-9-10-16-15(13)14/h1-10,16H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8187 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.49306	SlogP: 4.0133	Reactive groups: 0

Topological Properties
Globularity: 0.073282	Sterimol/B1: 3.61702	Sterimol/B2: 3.6205	Sterimol/B3: 4.24016
Sterimol/B4: 5.36945	Sterimol/L: 14.3844

Surface and Volume Properties
Accessible surface: 465.412	Positive charged surface: 253.735	Negative charged surface: 205.421	Volume: 227.375
Hydrophobic surface: 407.731	Hydrophilic surface: 57.681

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.