MMsINC Database Search


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MMsINC code: MMs03547542

Type: Neutral
Formula: C₁₇H₁₄O

SMILES:

OC1CCc2c1c1c(c3c(cc1)cccc3)cc2

InChI:

InChI=1/C17H14O/c18-16-10-7-12-6-8-14-13-4-2-1-3-11(13)5-9-15(14)17(12)16/h1-6,8-9,16,18H,7,10H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0954 kcal/mol

Physical Properties
Molecular Weight: 234.298 g/mol	logS: -5.2973	SlogP: 4.06807	Reactive groups: 0

Topological Properties
Globularity: 0.0196035	Sterimol/B1: 2.73953	Sterimol/B2: 2.76422	Sterimol/B3: 4.25791
Sterimol/B4: 4.98091	Sterimol/L: 13.7343

Surface and Volume Properties
Accessible surface: 449.79	Positive charged surface: 254.235	Negative charged surface: 173.413	Volume: 236.625
Hydrophobic surface: 409.936	Hydrophilic surface: 39.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.