MMsINC Database Search


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MMsINC code: MMs00310534

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1cc(ccc1OCC)C1C2=C(NC(=O)C1)CCCC2=O

InChI:

InChI=1/C17H18ClNO3/c1-2-22-15-7-6-10(8-12(15)18)11-9-16(21)19-13-4-3-5-14(20)17(11)13/h6-8,11H,2-5,9H2,1H3,(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9834 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -3.63644	SlogP: 3.3493	Reactive groups: 1

Topological Properties
Globularity: 0.136221	Sterimol/B1: 3.8572	Sterimol/B2: 3.8696	Sterimol/B3: 4.78402
Sterimol/B4: 6.03405	Sterimol/L: 15.2088

Surface and Volume Properties
Accessible surface: 542.339	Positive charged surface: 327.56	Negative charged surface: 214.779	Volume: 289.875
Hydrophobic surface: 424.162	Hydrophilic surface: 118.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.