MMsINC Database Search


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MMsINC code: MMs03173366

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

OC1(c2c(cccc2)C(=O)c2c1cccc2)C(C)(C)C

InChI:

InChI=1/C18H18O2/c1-17(2,3)18(20)14-10-6-4-8-12(14)16(19)13-9-5-7-11-15(13)18/h4-11,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.771 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -4.28363	SlogP: 3.8245	Reactive groups: 0

Topological Properties
Globularity: 0.224116	Sterimol/B1: 2.26992	Sterimol/B2: 3.83282	Sterimol/B3: 5.74819
Sterimol/B4: 5.80053	Sterimol/L: 12.0883

Surface and Volume Properties
Accessible surface: 454.351	Positive charged surface: 258.454	Negative charged surface: 195.896	Volume: 264.75
Hydrophobic surface: 349.371	Hydrophilic surface: 104.98

Pharmacophoric Properties
Hydrogen bond donors: 1	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.