MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03519661

Type: Ionized
Formula: C₁₆H₁₇ClNO₅-

SMILES:

Clc1cc(cc2c1CC(OC2=O)C)C(=O)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C16H18ClNO5/c1-7(2)13(15(20)21)18-14(19)9-5-11-10(12(17)6-9)4-8(3)23-16(11)22/h5-8,13H,4H2,1-3H3,(H,18,19)(H,20,21)/p-1/t8-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6883 kcal/mol

Physical Properties
Molecular Weight: 338.767 g/mol	logS: -4.14515	SlogP: 0.94567	Reactive groups: 0

Topological Properties
Globularity: 0.065033	Sterimol/B1: 3.67494	Sterimol/B2: 4.47989	Sterimol/B3: 4.75837
Sterimol/B4: 5.14833	Sterimol/L: 16.4991

Surface and Volume Properties
Accessible surface: 559.032	Positive charged surface: 291.989	Negative charged surface: 267.043	Volume: 299.375
Hydrophobic surface: 340.038	Hydrophilic surface: 218.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03519660
PUBCHEM-ZINC06066761