MMsINC Database Search


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MMsINC code: MMs00715281

Type: Neutral
Formula: C₁₈H₁₉ClO₃

SMILES:

Clc1ccc(cc1)COC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C18H19ClO3/c1-2-3-12-21-17-10-6-15(7-11-17)18(20)22-13-14-4-8-16(19)9-5-14/h4-11H,2-3,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9597 kcal/mol

Physical Properties
Molecular Weight: 318.8 g/mol	logS: -5.36338	SlogP: 5.1423	Reactive groups: 0

Topological Properties
Globularity: 0.0324434	Sterimol/B1: 3.61842	Sterimol/B2: 3.61885	Sterimol/B3: 4.308
Sterimol/B4: 7.03384	Sterimol/L: 18.9003

Surface and Volume Properties
Accessible surface: 619.402	Positive charged surface: 351.924	Negative charged surface: 267.478	Volume: 311.75
Hydrophobic surface: 547.303	Hydrophilic surface: 72.099

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.