MMsINC Database Search


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MMsINC code: MMs02860587

Type: Neutral
Formula: C₁₂H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NCC(O)C

InChI:

InChI=1/C12H14ClNO2/c1-9(15)8-14-12(16)7-4-10-2-5-11(13)6-3-10/h2-7,9,15H,8H2,1H3,(H,14,16)/b7-4+/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9987 kcal/mol

Physical Properties
Molecular Weight: 239.702 g/mol	logS: -2.89579	SlogP: 1.8502	Reactive groups: 0

Topological Properties
Globularity: 0.0127256	Sterimol/B1: 2.44091	Sterimol/B2: 2.86133	Sterimol/B3: 3.68987
Sterimol/B4: 4.17622	Sterimol/L: 17.0492

Surface and Volume Properties
Accessible surface: 478.826	Positive charged surface: 253.073	Negative charged surface: 225.753	Volume: 227.625
Hydrophobic surface: 364.742	Hydrophilic surface: 114.084

Pharmacophoric Properties
Hydrogen bond donors: 2	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.