MMsINC Database Search


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MMsINC code: MMs02347969

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

OC(CC(O)(Cc1ccccc1)C)(C)c1ccccc1

InChI:

InChI=1/C18H22O2/c1-17(19,13-15-9-5-3-6-10-15)14-18(2,20)16-11-7-4-8-12-16/h3-12,19-20H,13-14H2,1-2H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.399 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -3.63892	SlogP: 3.58937	Reactive groups: 0

Topological Properties
Globularity: 0.0854452	Sterimol/B1: 2.18064	Sterimol/B2: 3.56468	Sterimol/B3: 3.97672
Sterimol/B4: 5.35495	Sterimol/L: 16.4256

Surface and Volume Properties
Accessible surface: 505.193	Positive charged surface: 300.53	Negative charged surface: 204.663	Volume: 285.5
Hydrophobic surface: 436.365	Hydrophilic surface: 68.828

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.