MMsINC Database Search


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MMsINC code: MMs00932842

Type: Neutral
Formula: C₁₈H₁₇ClO₃

SMILES:

Clc1ccc(cc1)C1(OC(=O)c2c1cccc2)OCCCC

InChI:

InChI=1/C18H17ClO3/c1-2-3-12-21-18(13-8-10-14(19)11-9-13)16-7-5-4-6-15(16)17(20)22-18/h4-11H,2-3,12H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.934 kcal/mol

Physical Properties
Molecular Weight: 316.784 g/mol	logS: -5.634	SlogP: 4.8397	Reactive groups: 0

Topological Properties
Globularity: 0.185418	Sterimol/B1: 3.013	Sterimol/B2: 3.96362	Sterimol/B3: 5.20975
Sterimol/B4: 9.00236	Sterimol/L: 14.5033

Surface and Volume Properties
Accessible surface: 557.876	Positive charged surface: 292.743	Negative charged surface: 265.133	Volume: 299.625
Hydrophobic surface: 476.425	Hydrophilic surface: 81.451

Pharmacophoric Properties
Hydrogen bond donors: 0	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.