MMsINC Database Search


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MMsINC code: MMs01374239

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)CCC(=O)c1cc(n(C)c1C)C

InChI:

InChI=1/C17H18ClNO2/c1-11-10-15(12(2)19(11)3)17(21)9-8-16(20)13-4-6-14(18)7-5-13/h4-7,10H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.429 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -3.25118	SlogP: 4.50034	Reactive groups: 0

Topological Properties
Globularity: 0.0102328	Sterimol/B1: 2.33375	Sterimol/B2: 2.51078	Sterimol/B3: 2.51181
Sterimol/B4: 6.72663	Sterimol/L: 18.4466

Surface and Volume Properties
Accessible surface: 559.056	Positive charged surface: 315.706	Negative charged surface: 243.35	Volume: 297.75
Hydrophobic surface: 493.137	Hydrophilic surface: 65.919

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.