MMsINC Database Search


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MMsINC code: MMs00883260

Type: Ionized
Formula: C₁₄H₁₈NO₄-

SMILES:

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

InChI:

InChI=1/C14H19NO4/c1-3-10(2)12(13(16)17)15-14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17)/p-1/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7589 kcal/mol

Physical Properties
Molecular Weight: 264.301 g/mol	logS: -3.11009	SlogP: 1.3438	Reactive groups: 0

Topological Properties
Globularity: 0.106889	Sterimol/B1: 2.28754	Sterimol/B2: 3.35015	Sterimol/B3: 4.24214
Sterimol/B4: 6.9965	Sterimol/L: 15.087

Surface and Volume Properties
Accessible surface: 518.078	Positive charged surface: 304.389	Negative charged surface: 213.688	Volume: 261.125
Hydrophobic surface: 356.824	Hydrophilic surface: 161.254

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00883259
CHEMDIV-ZINC02564498