MMsINC Database Search


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MMsINC code: MMs03547374

Type: Neutral
Formula: C₁₈H₁₄O₂

SMILES:

OC1C=Cc2c(c3c4c(ccc3cc2)cccc4)C1O

InChI:

InChI=1/C18H14O2/c19-15-10-9-13-8-7-12-6-5-11-3-1-2-4-14(11)16(12)17(13)18(15)20/h1-10,15,18-20H/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.624 kcal/mol

Physical Properties
Molecular Weight: 262.308 g/mol	logS: -5.33734	SlogP: 3.5096	Reactive groups: 0

Topological Properties
Globularity: 0.0861344	Sterimol/B1: 3.07832	Sterimol/B2: 3.27765	Sterimol/B3: 3.90612
Sterimol/B4: 7.22998	Sterimol/L: 12.4659

Surface and Volume Properties
Accessible surface: 467.776	Positive charged surface: 257.039	Negative charged surface: 188.309	Volume: 251.875
Hydrophobic surface: 372.113	Hydrophilic surface: 95.663

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.