MMsINC Database Search


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MMsINC code: MMs03547218

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

O1CC1COCc1c2c(cc3c1cccc3)cccc2

InChI:

InChI=1/C18H16O2/c1-3-7-16-13(5-1)9-14-6-2-4-8-17(14)18(16)12-19-10-15-11-20-15/h1-9,15H,10-12H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2604 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -5.54832	SlogP: 4.1748	Reactive groups: 1

Topological Properties
Globularity: 0.0683751	Sterimol/B1: 2.43318	Sterimol/B2: 3.12327	Sterimol/B3: 3.31632
Sterimol/B4: 9.64194	Sterimol/L: 13.3552

Surface and Volume Properties
Accessible surface: 515.623	Positive charged surface: 267.459	Negative charged surface: 226.584	Volume: 267.75
Hydrophobic surface: 476.786	Hydrophilic surface: 38.837

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

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.