MMsINC Database Search


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MMsINC code: MMs03246790

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

Oc1ccc(cc1)C(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H18O2/c1-17(2,3)14-8-4-12(5-9-14)16(19)13-6-10-15(18)11-7-13/h4-11,18H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0077 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -5.11532	SlogP: 3.9207	Reactive groups: 0

Topological Properties
Globularity: 0.0549877	Sterimol/B1: 2.34788	Sterimol/B2: 2.49643	Sterimol/B3: 4.26263
Sterimol/B4: 6.25109	Sterimol/L: 14.8961

Surface and Volume Properties
Accessible surface: 492.387	Positive charged surface: 292.704	Negative charged surface: 199.683	Volume: 264.75
Hydrophobic surface: 356.404	Hydrophilic surface: 135.983

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.