MMsINC Database Search


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MMsINC code: MMs00000779

Type: Neutral
Formula: C₁₂H₁₆ClNO₂

SMILES:

Clc1cc(ccc1C)C(N)CC(OCC)=O

InChI:

InChI=1/C12H16ClNO2/c1-3-16-12(15)7-11(14)9-5-4-8(2)10(13)6-9/h4-6,11H,3,7,14H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5676 kcal/mol

Physical Properties
Molecular Weight: 241.718 g/mol	logS: -2.56186	SlogP: 2.69692	Reactive groups: 1

Topological Properties
Globularity: 0.0725598	Sterimol/B1: 2.54633	Sterimol/B2: 3.08801	Sterimol/B3: 4.48397
Sterimol/B4: 4.6782	Sterimol/L: 15.7223

Surface and Volume Properties
Accessible surface: 478.241	Positive charged surface: 282.339	Negative charged surface: 195.903	Volume: 231.125
Hydrophobic surface: 379.251	Hydrophilic surface: 98.99

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

MMs00000780
ACDBLOCKS-ZINC02553916