MMsINC Database Search


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MMsINC code: MMs03147677

Type: Neutral
Formula: C₂₁H₂₉ClO₂

SMILES:

ClC1=C2CCC3C4CCC(C(=O)C)C4(CCC3C2(CCC1=O)C)C

InChI:

InChI=1/C21H29ClO2/c1-12(23)14-6-7-15-13-4-5-17-19(22)18(24)9-11-21(17,3)16(13)8-10-20(14,15)2/h13-16H,4-11H2,1-3H3/t13-,14-,15+,16-,20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.59 kcal/mol

Physical Properties
Molecular Weight: 348.914 g/mol	logS: -6.21953	SlogP: 5.3989	Reactive groups: 1

Topological Properties
Globularity: 0.158272	Sterimol/B1: 2.17094	Sterimol/B2: 3.67122	Sterimol/B3: 4.31023
Sterimol/B4: 6.47581	Sterimol/L: 14.2944

Surface and Volume Properties
Accessible surface: 531.547	Positive charged surface: 326.303	Negative charged surface: 205.244	Volume: 339.625
Hydrophobic surface: 434.916	Hydrophilic surface: 96.631

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.