MMsINC Database Search


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MMsINC code: MMs03000283

Type: Neutral
Formula: C₁₆H₁₆O

SMILES:

Oc1c2CCc3ccc(CCc(c1)cc2)cc3

InChI:

InChI=1/C16H16O/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11,17H,5-7,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=238.195 kcal/mol

Physical Properties
Molecular Weight: 224.303 g/mol	logS: -4.04658	SlogP: 3.27588	Reactive groups: 0

Topological Properties
Globularity: 0.30628	Sterimol/B1: 2.48681	Sterimol/B2: 3.15586	Sterimol/B3: 4.25174
Sterimol/B4: 6.14727	Sterimol/L: 9.89788

Surface and Volume Properties
Accessible surface: 387.806	Positive charged surface: 256.296	Negative charged surface: 131.511	Volume: 220.125
Hydrophobic surface: 346.766	Hydrophilic surface: 41.04

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.