MMsINC Database Search


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MMsINC code: MMs02104230

Type: Neutral
Formula: C₁₈H₁₇ClO₃

SMILES:

Clc1ccc(cc1)C(CC(=O)c1cc(ccc1)C)C(OC)=O

InChI:

InChI=1/C18H17ClO3/c1-12-4-3-5-14(10-12)17(20)11-16(18(21)22-2)13-6-8-15(19)9-7-13/h3-10,16H,11H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5591 kcal/mol

Physical Properties
Molecular Weight: 316.784 g/mol	logS: -4.89202	SlogP: 4.17802	Reactive groups: 0

Topological Properties
Globularity: 0.0785823	Sterimol/B1: 3.50763	Sterimol/B2: 4.00208	Sterimol/B3: 5.2264
Sterimol/B4: 5.48696	Sterimol/L: 16.7967

Surface and Volume Properties
Accessible surface: 575.995	Positive charged surface: 316.642	Negative charged surface: 259.353	Volume: 301.375
Hydrophobic surface: 531.585	Hydrophilic surface: 44.41

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.