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MMsINC code: MMs00916677

Type: Neutral
Formula: C₂₁H₂₀ClNO₃

SMILES:

Clc1cc(-n2c(ccc2CCC(O)=O)-c2ccc(OC)cc2)c(cc1)C

InChI:

InChI=1/C21H20ClNO3/c1-14-3-6-16(22)13-20(14)23-17(8-12-21(24)25)7-11-19(23)15-4-9-18(26-2)10-5-15/h3-7,9-11,13H,8,12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.308 kcal/mol

Physical Properties
Molecular Weight: 369.848 g/mol	logS: -4.952	SlogP: 5.13189	Reactive groups: 0

Topological Properties
Globularity: 0.13882	Sterimol/B1: 2.29133	Sterimol/B2: 5.37706	Sterimol/B3: 5.92014
Sterimol/B4: 7.24049	Sterimol/L: 16.9238

Surface and Volume Properties
Accessible surface: 609.584	Positive charged surface: 344.924	Negative charged surface: 264.66	Volume: 349
Hydrophobic surface: 497.818	Hydrophilic surface: 111.766

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00916678
CHEMDIV-ZINC03672679