MMsINC Database Search


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MMsINC code: MMs03335299

Type: Neutral
Formula: C₂₁H₃₂O₂

SMILES:

OC1(CCC2C3C(C4=C(CC(=O)CC4)CC3)CCC12C)CCC

InChI:

InChI=1/C21H32O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h17-19,23H,3-13H2,1-2H3/t17-,18-,19-,20+,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.02 kcal/mol

Physical Properties
Molecular Weight: 316.485 g/mol	logS: -4.17493	SlogP: 4.8035	Reactive groups: 0

Topological Properties
Globularity: 0.0980316	Sterimol/B1: 3.10723	Sterimol/B2: 3.95181	Sterimol/B3: 4.70607
Sterimol/B4: 4.70701	Sterimol/L: 17.1892

Surface and Volume Properties
Accessible surface: 547.604	Positive charged surface: 407.329	Negative charged surface: 140.274	Volume: 331.25
Hydrophobic surface: 432.895	Hydrophilic surface: 114.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.