MMsINC Database Search


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MMsINC code: MMs03397994

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

O=C(CC)c1c2CCc3c2c(cc1)c(cc3)C(=O)CC

InChI:

InChI=1/C18H18O2/c1-3-16(19)12-7-5-11-6-8-14-13(17(20)4-2)9-10-15(12)18(11)14/h5,7,9-10H,3-4,6,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6587 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -5.13664	SlogP: 4.12374	Reactive groups: 0

Topological Properties
Globularity: 0.0195043	Sterimol/B1: 2.09516	Sterimol/B2: 2.38193	Sterimol/B3: 2.38889
Sterimol/B4: 7.47279	Sterimol/L: 15.5386

Surface and Volume Properties
Accessible surface: 504.588	Positive charged surface: 328.659	Negative charged surface: 164.543	Volume: 272.125
Hydrophobic surface: 414.289	Hydrophilic surface: 90.299

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.