MMsINC Database Search


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MMsINC code: MMs02220381

Type: Neutral
Formula: C₁₇H₁₄O

SMILES:

Oc1c2CCCc2c2c(c1)c1c(cc2)cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8427 kcal/mol

Physical Properties
Molecular Weight: 234.298 g/mol	logS: -5.82626	SlogP: 4.18724	Reactive groups: 0

Topological Properties
Globularity: 0.019065	Sterimol/B1: 2.71892	Sterimol/B2: 2.81119	Sterimol/B3: 4.49921
Sterimol/B4: 4.97826	Sterimol/L: 13.6948

Surface and Volume Properties
Accessible surface: 449.861	Positive charged surface: 256.263	Negative charged surface: 171.455	Volume: 236.375
Hydrophobic surface: 402.87	Hydrophilic surface: 46.991

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.