MMsINC Database Search


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MMsINC code: MMs01553118

Type: Neutral
Formula: C₁₄H₁₇Cl₂NO₂

SMILES:

Clc1c(OC(C(=O)NC2CCCC2)C)cccc1Cl

InChI:

InChI=1/C14H17Cl2NO2/c1-9(14(18)17-10-5-2-3-6-10)19-12-8-4-7-11(15)13(12)16/h4,7-10H,2-3,5-6H2,1H3,(H,17,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3131 kcal/mol

Physical Properties
Molecular Weight: 302.201 g/mol	logS: -4.35954	SlogP: 3.8195	Reactive groups: 0

Topological Properties
Globularity: 0.0697879	Sterimol/B1: 2.25183	Sterimol/B2: 3.18755	Sterimol/B3: 5.42556
Sterimol/B4: 5.81885	Sterimol/L: 16.1693

Surface and Volume Properties
Accessible surface: 523.124	Positive charged surface: 281.078	Negative charged surface: 242.046	Volume: 271.625
Hydrophobic surface: 464.409	Hydrophilic surface: 58.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.