MMsINC Database Search


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MMsINC code: MMs02657489

Type: Neutral
Formula: C₁₈H₁₂O₂

SMILES:

o1c2c(cc1-c1c3c(ccc1)cccc3)cccc2O

InChI:

InChI=1/C18H12O2/c19-16-10-4-7-13-11-17(20-18(13)16)15-9-3-6-12-5-1-2-8-14(12)15/h1-11,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.972 kcal/mol

Physical Properties
Molecular Weight: 260.292 g/mol	logS: -6.74132	SlogP: 4.9586	Reactive groups: 0

Topological Properties
Globularity: 0.0580255	Sterimol/B1: 2.52045	Sterimol/B2: 2.73343	Sterimol/B3: 4.27629
Sterimol/B4: 7.01983	Sterimol/L: 14.2269

Surface and Volume Properties
Accessible surface: 489.279	Positive charged surface: 255.354	Negative charged surface: 217.477	Volume: 254.5
Hydrophobic surface: 433.003	Hydrophilic surface: 56.276

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

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.