MMsINC Database Search


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MMsINC code: MMs01797439

Type: Neutral
Formula: C₁₈H₂₄O₂

SMILES:

OC1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3

InChI:

InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16-,17+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6737 kcal/mol

Physical Properties
Molecular Weight: 272.388 g/mol	logS: -4.21839	SlogP: 3.60917	Reactive groups: 0

Topological Properties
Globularity: 0.133704	Sterimol/B1: 2.00761	Sterimol/B2: 3.21347	Sterimol/B3: 5.34088
Sterimol/B4: 5.66729	Sterimol/L: 14.7306

Surface and Volume Properties
Accessible surface: 481.889	Positive charged surface: 348.032	Negative charged surface: 133.857	Volume: 278.75
Hydrophobic surface: 371.352	Hydrophilic surface: 110.537

Pharmacophoric Properties
Hydrogen bond donors: 2	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.