MMsINC Database Search


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MMsINC code: MMs00445886

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H15NO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18)(H,19,20)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3722 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -3.61667	SlogP: 0.77757	Reactive groups: 0

Topological Properties
Globularity: 0.178811	Sterimol/B1: 2.55808	Sterimol/B2: 3.44693	Sterimol/B3: 4.06422
Sterimol/B4: 8.7678	Sterimol/L: 12.6443

Surface and Volume Properties
Accessible surface: 497.069	Positive charged surface: 253.445	Negative charged surface: 243.624	Volume: 261.25
Hydrophobic surface: 385.674	Hydrophilic surface: 111.395

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

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Parent related molecule:

MMs00445885
AURORAFEINCHEMIE-ZINC00124014