MMsINC Database Search


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MMsINC code: MMs02436871

Type: Neutral
Formula: C₁₉H₂₈O₂

SMILES:

OC1CCC2C3C(C4C(CC3C)=CC(=O)CC4)CCC12C

InChI:

InChI=1/C19H28O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h10-11,14-18,21H,3-9H2,1-2H3/t11-,14-,15+,16-,17-,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7395 kcal/mol

Physical Properties
Molecular Weight: 288.431 g/mol	logS: -4.46407	SlogP: 3.7351	Reactive groups: 1

Topological Properties
Globularity: 0.160758	Sterimol/B1: 2.35394	Sterimol/B2: 3.67124	Sterimol/B3: 4.46487
Sterimol/B4: 7.57654	Sterimol/L: 13.5697

Surface and Volume Properties
Accessible surface: 485.578	Positive charged surface: 356.875	Negative charged surface: 128.703	Volume: 299.25
Hydrophobic surface: 372.42	Hydrophilic surface: 113.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.