MMsINC Database Search


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MMsINC code: MMs00531152

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

O(C(=O)c1cc2c3c([nH]c2cc1)cccc3)CC

InChI:

InChI=1/C15H13NO2/c1-2-18-15(17)10-7-8-14-12(9-10)11-5-3-4-6-13(11)16-14/h3-9,16H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.988 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -4.2304	SlogP: 3.4978	Reactive groups: 0

Topological Properties
Globularity: 0.00651614	Sterimol/B1: 2.37531	Sterimol/B2: 2.37629	Sterimol/B3: 4.25473
Sterimol/B4: 4.55669	Sterimol/L: 16.4244

Surface and Volume Properties
Accessible surface: 472.305	Positive charged surface: 272.775	Negative charged surface: 188.374	Volume: 234.5
Hydrophobic surface: 389.531	Hydrophilic surface: 82.774

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.