MMsINC Database Search


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MMsINC code: MMs00592289

Type: Neutral
Formula: C₁₇H₂₄ClNO₂

SMILES:

Clc1c(cc(OC(C(=O)NC2CCCCC2)C)cc1C)C

InChI:

InChI=1/C17H24ClNO2/c1-11-9-15(10-12(2)16(11)18)21-13(3)17(20)19-14-7-5-4-6-8-14/h9-10,13-14H,4-8H2,1-3H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5848 kcal/mol

Physical Properties
Molecular Weight: 309.837 g/mol	logS: -4.46141	SlogP: 4.17304	Reactive groups: 0

Topological Properties
Globularity: 0.0548415	Sterimol/B1: 2.06846	Sterimol/B2: 3.36671	Sterimol/B3: 4.22486
Sterimol/B4: 7.20577	Sterimol/L: 17.6911

Surface and Volume Properties
Accessible surface: 575.072	Positive charged surface: 372.065	Negative charged surface: 203.007	Volume: 307.75
Hydrophobic surface: 511.862	Hydrophilic surface: 63.21

Pharmacophoric Properties
Hydrogen bond donors: 1	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.