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MMsINC code: MMs01726475

Type: Neutral
Formula: C₁₆H₁₉ClO₂

SMILES:

Clc1cc2c(cc1C1CCCCC1)CCC2C(O)=O

InChI:

InChI=1/C16H19ClO2/c17-15-9-13-11(6-7-12(13)16(18)19)8-14(15)10-4-2-1-3-5-10/h8-10,12H,1-7H2,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5309 kcal/mol

Physical Properties
Molecular Weight: 278.779 g/mol	logS: -5.35822	SlogP: 4.50207	Reactive groups: 0

Topological Properties
Globularity: 0.0920072	Sterimol/B1: 3.4887	Sterimol/B2: 3.57464	Sterimol/B3: 3.89677
Sterimol/B4: 5.97791	Sterimol/L: 14.1416

Surface and Volume Properties
Accessible surface: 493.221	Positive charged surface: 316.354	Negative charged surface: 176.866	Volume: 267
Hydrophobic surface: 408.21	Hydrophilic surface: 85.011

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

MMs01726476
FDA-ZINC03830577