MMsINC Database Search


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MMsINC code: MMs00657054

Type: Ionized
Formula: C₁₇H₁₆NO₃-

SMILES:

O=C([O-])c1cc(NC(=O)CCc2ccccc2)c(cc1)C

InChI:

InChI=1/C17H17NO3/c1-12-7-9-14(17(20)21)11-15(12)18-16(19)10-8-13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2852 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -3.68858	SlogP: 1.92979	Reactive groups: 0

Topological Properties
Globularity: 0.0463052	Sterimol/B1: 2.27385	Sterimol/B2: 3.64107	Sterimol/B3: 3.64169
Sterimol/B4: 8.08211	Sterimol/L: 17.1119

Surface and Volume Properties
Accessible surface: 544.209	Positive charged surface: 289.694	Negative charged surface: 254.516	Volume: 278.25
Hydrophobic surface: 419.197	Hydrophilic surface: 125.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00657053
CHEMBRIDGE-ZINC01066255