MMsINC Database Search


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MMsINC code: MMs03524680

Type: Neutral
Formula: C₁₈H₁₄O

SMILES:

O=C1CCc2c1ccc1c3c(ccc12)c(ccc3)C

InChI:

InChI=1/C18H14O/c1-11-3-2-4-13-12(11)5-6-15-14(13)7-8-17-16(15)9-10-18(17)19/h2-8H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7095 kcal/mol

Physical Properties
Molecular Weight: 246.309 g/mol	logS: -5.98526	SlogP: 4.43029	Reactive groups: 0

Topological Properties
Globularity: 0.0135583	Sterimol/B1: 2.28257	Sterimol/B2: 2.40005	Sterimol/B3: 2.51314
Sterimol/B4: 6.26573	Sterimol/L: 13.6351

Surface and Volume Properties
Accessible surface: 456.081	Positive charged surface: 240.292	Negative charged surface: 193.985	Volume: 248.125
Hydrophobic surface: 408.286	Hydrophilic surface: 47.795

Pharmacophoric Properties
Hydrogen bond donors: 0	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.