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MMsINC code: MMs00887887

Type: Neutral
Formula: C₁₄H₁₅Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1NC(=O)C1CCCCC1C(O)=O

InChI:

InChI=1/C14H15Cl2NO3/c15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(19)20/h5-7,9-10H,1-4H2,(H,17,18)(H,19,20)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2204 kcal/mol

Physical Properties
Molecular Weight: 316.184 g/mol	logS: -4.14717	SlogP: 3.8229	Reactive groups: 0

Topological Properties
Globularity: 0.203427	Sterimol/B1: 2.60828	Sterimol/B2: 4.43129	Sterimol/B3: 5.08536
Sterimol/B4: 6.07195	Sterimol/L: 13.5094

Surface and Volume Properties
Accessible surface: 498.788	Positive charged surface: 248.306	Negative charged surface: 250.482	Volume: 267.875
Hydrophobic surface: 405.374	Hydrophilic surface: 93.414

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00887888
CHEMDIV-ZINC02773401