MMsINC Database Search


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MMsINC code: MMs02361233

Type: Neutral
Formula: C₁₈H₂₆O

SMILES:

O=C(C)c1cc2c(cc1CC)C(CCC2C)(CC)C

InChI:

InChI=1/C18H26O/c1-6-14-10-17-15(11-16(14)13(4)19)12(3)8-9-18(17,5)7-2/h10-12H,6-9H2,1-5H3/t12-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.425 kcal/mol

Physical Properties
Molecular Weight: 258.405 g/mol	logS: -6.62341	SlogP: 5.01657	Reactive groups: 0

Topological Properties
Globularity: 0.108427	Sterimol/B1: 2.34076	Sterimol/B2: 2.55648	Sterimol/B3: 4.18427
Sterimol/B4: 8.72861	Sterimol/L: 12.2616

Surface and Volume Properties
Accessible surface: 496.577	Positive charged surface: 338.893	Negative charged surface: 157.684	Volume: 286
Hydrophobic surface: 396.507	Hydrophilic surface: 100.07

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

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.