MMsINC Database Search


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MMsINC code: MMs00600690

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)c1ccccc1)C(O)=O

InChI:

InChI=1/C16H15NO4/c18-13-8-6-11(7-9-13)10-14(16(20)21)17-15(19)12-4-2-1-3-5-12/h1-9,14,18H,10H2,(H,17,19)(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4564 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -2.99427	SlogP: 1.81787	Reactive groups: 0

Topological Properties
Globularity: 0.140449	Sterimol/B1: 3.38037	Sterimol/B2: 3.96074	Sterimol/B3: 4.17509
Sterimol/B4: 7.92269	Sterimol/L: 12.968

Surface and Volume Properties
Accessible surface: 517.414	Positive charged surface: 282.563	Negative charged surface: 234.851	Volume: 267.5
Hydrophobic surface: 350.999	Hydrophilic surface: 166.415

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00600691
CHEMBRIDGE-ZINC00280909