MMsINC Database Search


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MMsINC code: MMs02092934

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1-c1ccccc1)CC

InChI:

InChI=1/C17H15NO2/c1-2-20-17(19)16-15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)18-16/h3-11,18H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1983 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -4.96302	SlogP: 4.0116	Reactive groups: 0

Topological Properties
Globularity: 0.0729264	Sterimol/B1: 3.21239	Sterimol/B2: 3.57965	Sterimol/B3: 4.93019
Sterimol/B4: 7.71672	Sterimol/L: 14.1509

Surface and Volume Properties
Accessible surface: 513.502	Positive charged surface: 314.75	Negative charged surface: 194.188	Volume: 265.125
Hydrophobic surface: 438.261	Hydrophilic surface: 75.241

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.