MMsINC Database Search


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MMsINC code: MMs00847487

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C(NCCc1ccccc1)c1ccccc1C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.752 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -3.59023	SlogP: 1.02257	Reactive groups: 0

Topological Properties
Globularity: 0.03166	Sterimol/B1: 2.99235	Sterimol/B2: 3.04373	Sterimol/B3: 3.85246
Sterimol/B4: 4.90584	Sterimol/L: 16.5969

Surface and Volume Properties
Accessible surface: 504.767	Positive charged surface: 267.765	Negative charged surface: 237.002	Volume: 261
Hydrophobic surface: 402.431	Hydrophilic surface: 102.336

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:

MMs00847486
CHEMDIV-ZINC00261272