MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02104229

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5429 kcal/mol

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

Topological Properties
Globularity: 0.0785105	Sterimol/B1: 3.5044	Sterimol/B2: 4.00581	Sterimol/B3: 5.22882
Sterimol/B4: 5.48319	Sterimol/L: 16.7606

Surface and Volume Properties
Accessible surface: 572.6	Positive charged surface: 315.253	Negative charged surface: 257.347	Volume: 301.625
Hydrophobic surface: 528.869	Hydrophilic surface: 43.731

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.