MMsINC Database Search


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MMsINC code: MMs02549523

Type: Ionized
Formula: C₁₅H₁₄NO₃-

SMILES:

O(C)c1ccccc1NC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H15NO3/c1-19-13-10-6-5-9-12(13)16-14(15(17)18)11-7-3-2-4-8-11/h2-10,14,16H,1H3,(H,17,18)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.765 kcal/mol

Physical Properties
Molecular Weight: 256.281 g/mol	logS: -3.25591	SlogP: 1.6938	Reactive groups: 0

Topological Properties
Globularity: 0.106171	Sterimol/B1: 2.40201	Sterimol/B2: 3.78381	Sterimol/B3: 4.5222
Sterimol/B4: 7.93521	Sterimol/L: 13.8587

Surface and Volume Properties
Accessible surface: 490.798	Positive charged surface: 281.33	Negative charged surface: 209.467	Volume: 250.625
Hydrophobic surface: 408.773	Hydrophilic surface: 82.025

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:

MMs02549522
OAKWOOD-ZINC04244814