MMsINC Database Search


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MMsINC code: MMs03379490

Type: Neutral
Formula: C₂₁H₂₉ClO

SMILES:

ClCC(=O)\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C

InChI:

InChI=1/C21H29ClO/c1-16(8-6-9-17(2)14-19(23)15-22)11-12-20-18(3)10-7-13-21(20,4)5/h6,8-9,11-12,14H,7,10,13,15H2,1-5H3/b9-6-,12-11+,16-8+,17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.7 kcal/mol

Physical Properties
Molecular Weight: 332.915 g/mol	logS: -8.69822	SlogP: 6.3259	Reactive groups: 1

Topological Properties
Globularity: 0.151772	Sterimol/B1: 2.44225	Sterimol/B2: 3.84898	Sterimol/B3: 5.56825
Sterimol/B4: 7.03893	Sterimol/L: 15.9998

Surface and Volume Properties
Accessible surface: 627.203	Positive charged surface: 396.715	Negative charged surface: 230.487	Volume: 355.75
Hydrophobic surface: 500.096	Hydrophilic surface: 127.107

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.