MMsINC Database Search


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MMsINC code: MMs01286137

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O1C(Cc2c(cccc2)C1=O)C(=O)NCc1ccccc1

InChI:

InChI=1/C17H15NO3/c19-16(18-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17(20)21-15/h1-9,15H,10-11H2,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2015 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.89095	SlogP: 2.35087	Reactive groups: 0

Topological Properties
Globularity: 0.0545512	Sterimol/B1: 3.11881	Sterimol/B2: 3.29459	Sterimol/B3: 4.04373
Sterimol/B4: 5.90286	Sterimol/L: 15.9755

Surface and Volume Properties
Accessible surface: 527.865	Positive charged surface: 290.03	Negative charged surface: 237.835	Volume: 269.5
Hydrophobic surface: 419.973	Hydrophilic surface: 107.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.