MMsINC Database Search


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MMsINC code: MMs02543690

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C(N(C(C(=O)[O-])c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C16H15NO3/c1-17(15(18)13-10-6-3-7-11-13)14(16(19)20)12-8-4-2-5-9-12/h2-11,14H,1H3,(H,19,20)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3429 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -3.44921	SlogP: 1.3453	Reactive groups: 0

Topological Properties
Globularity: 0.107596	Sterimol/B1: 2.29683	Sterimol/B2: 3.85193	Sterimol/B3: 4.9957
Sterimol/B4: 5.60815	Sterimol/L: 14.1278

Surface and Volume Properties
Accessible surface: 488.572	Positive charged surface: 253.588	Negative charged surface: 234.984	Volume: 262.25
Hydrophobic surface: 390.739	Hydrophilic surface: 97.833

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02543689
OAKWOOD-ZINC02390748