MMsINC Database Search


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MMsINC code: MMs00492435

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(C(=O)c1c(-c2ccc(cc2)C)c([nH]c1C)C)C

InChI:

InChI=1/C15H17NO2/c1-9-5-7-12(8-6-9)13-10(2)16-11(3)14(13)15(17)18-4/h5-8,16H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2712 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.73691	SlogP: 3.39356	Reactive groups: 0

Topological Properties
Globularity: 0.0884468	Sterimol/B1: 3.2647	Sterimol/B2: 3.32172	Sterimol/B3: 5.28515
Sterimol/B4: 6.2772	Sterimol/L: 13.4294

Surface and Volume Properties
Accessible surface: 497.111	Positive charged surface: 326.324	Negative charged surface: 170.787	Volume: 252.125
Hydrophobic surface: 431.528	Hydrophilic surface: 65.583

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.