MMsINC Database Search


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MMsINC code: MMs00020974

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O(Cc1ccccc1)c1cc2[nH]ccc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4987 kcal/mol

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

Topological Properties
Globularity: 0.0587438	Sterimol/B1: 3.30127	Sterimol/B2: 3.61709	Sterimol/B3: 3.61963
Sterimol/B4: 4.65704	Sterimol/L: 15.7874

Surface and Volume Properties
Accessible surface: 465.516	Positive charged surface: 253.497	Negative charged surface: 206.353	Volume: 229.25
Hydrophobic surface: 403.031	Hydrophilic surface: 62.485

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.