MMsINC Database Search


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

MMsINC code: MMs02844541

Type: Neutral
Formula: C₁₄H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)CC(NC(OCC(C)C)=O)C(O)=O

InChI:

InChI=1/C14H18ClNO4/c1-9(2)8-20-14(19)16-12(13(17)18)7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,16,19)(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7752 kcal/mol

Physical Properties
Molecular Weight: 299.754 g/mol	logS: -3.13018	SlogP: 2.71787	Reactive groups: 0

Topological Properties
Globularity: 0.0998749	Sterimol/B1: 2.38247	Sterimol/B2: 4.39841	Sterimol/B3: 5.65407
Sterimol/B4: 7.25881	Sterimol/L: 13.6363

Surface and Volume Properties
Accessible surface: 552.042	Positive charged surface: 311.478	Negative charged surface: 240.564	Volume: 276.25
Hydrophobic surface: 386.518	Hydrophilic surface: 165.524

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02844542
PUBCHEM-ZINC02002739