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MMsINC code: MMs02113859

Type: Neutral
Formula: C₁₅H₁₆ClNO₂

SMILES:

Clc1cc(ccc1)C(n1c(ccc1C)C)CC(O)=O

InChI:

InChI=1/C15H16ClNO2/c1-10-6-7-11(2)17(10)14(9-15(18)19)12-4-3-5-13(16)8-12/h3-8,14H,9H2,1-2H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.571 kcal/mol

Physical Properties
Molecular Weight: 277.751 g/mol	logS: -2.72884	SlogP: 3.91794	Reactive groups: 0

Topological Properties
Globularity: 0.384296	Sterimol/B1: 2.25232	Sterimol/B2: 2.48437	Sterimol/B3: 6.01197
Sterimol/B4: 6.86609	Sterimol/L: 11.5035

Surface and Volume Properties
Accessible surface: 475.264	Positive charged surface: 239.971	Negative charged surface: 235.293	Volume: 261.375
Hydrophobic surface: 392.921	Hydrophilic surface: 82.343

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

MMs02113860
KEYORGANICS-ZINC03880960