MMsINC Database Search


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MMsINC code: MMs03292056

Type: Neutral
Formula: C₁₁H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)C(CC(OC)=O)CN

InChI:

InChI=1/C11H14ClNO2/c1-15-11(14)6-9(7-13)8-2-4-10(12)5-3-8/h2-5,9H,6-7,13H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.091 kcal/mol

Physical Properties
Molecular Weight: 227.691 g/mol	logS: -2.01021	SlogP: 1.9454	Reactive groups: 1

Topological Properties
Globularity: 0.134145	Sterimol/B1: 2.52193	Sterimol/B2: 3.57175	Sterimol/B3: 3.69063
Sterimol/B4: 5.63642	Sterimol/L: 14.6568

Surface and Volume Properties
Accessible surface: 446.261	Positive charged surface: 282.748	Negative charged surface: 163.513	Volume: 217
Hydrophobic surface: 351.279	Hydrophilic surface: 94.982

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

MMs03292057
PUBCHEM-ZINC05510966