MMsINC Database Search


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MMsINC code: MMs02670424

Type: Ionized
Formula: C₁₇H₁₆NO₃-

SMILES:

O=C(Nc1ccc(cc1)C)CC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H17NO3/c1-12-7-9-14(10-8-12)18-16(19)11-15(17(20)21)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,18,19)(H,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.717 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -3.90303	SlogP: 1.85732	Reactive groups: 0

Topological Properties
Globularity: 0.0407957	Sterimol/B1: 3.36862	Sterimol/B2: 3.51872	Sterimol/B3: 3.5448
Sterimol/B4: 4.2282	Sterimol/L: 17.4825

Surface and Volume Properties
Accessible surface: 525.657	Positive charged surface: 278.975	Negative charged surface: 246.683	Volume: 275.875
Hydrophobic surface: 430.434	Hydrophilic surface: 95.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02670423
PUBCHEM-ZINC00386841