MMsINC Database Search


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MMsINC code: MMs02366129

Type: Neutral
Formula: C₁₂H₁₀O

SMILES:

Oc1cc2CCc3c2c(c1)ccc3

InChI:

InChI=1/C12H10O/c13-11-6-9-3-1-2-8-4-5-10(7-11)12(8)9/h1-3,6-7,13H,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.473 kcal/mol

Physical Properties
Molecular Weight: 170.211 g/mol	logS: -3.74661	SlogP: 2.64394	Reactive groups: 0

Topological Properties
Globularity: 0.0368965	Sterimol/B1: 2.41378	Sterimol/B2: 2.42344	Sterimol/B3: 2.60413
Sterimol/B4: 6.67868	Sterimol/L: 10.5468

Surface and Volume Properties
Accessible surface: 363.246	Positive charged surface: 215.61	Negative charged surface: 136.564	Volume: 172.375
Hydrophobic surface: 311.503	Hydrophilic surface: 51.743

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.