MMsINC Database Search


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MMsINC code: MMs00993795

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1ccccc1C(=O)Nc1cc(ccc1)C(OCCCC)=O

InChI:

InChI=1/C18H18ClNO3/c1-2-3-11-23-18(22)13-7-6-8-14(12-13)20-17(21)15-9-4-5-10-16(15)19/h4-10,12H,2-3,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7657 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -5.51509	SlogP: 4.5492	Reactive groups: 0

Topological Properties
Globularity: 0.0143001	Sterimol/B1: 2.75447	Sterimol/B2: 3.44144	Sterimol/B3: 4.26708
Sterimol/B4: 6.35784	Sterimol/L: 20.0234

Surface and Volume Properties
Accessible surface: 608.708	Positive charged surface: 351.22	Negative charged surface: 257.488	Volume: 312.875
Hydrophobic surface: 518.389	Hydrophilic surface: 90.319

Pharmacophoric Properties
Hydrogen bond donors: 1	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.