MMsINC Database Search


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MMsINC code: MMs00853997

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O1c2c(cc3c(oc(C)c3C)c2C)C(C)=C(CC)C1=O

InChI:

InChI=1/C17H18O3/c1-6-12-9(3)14-7-13-8(2)11(5)19-15(13)10(4)16(14)20-17(12)18/h7H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6049 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -5.71323	SlogP: 4.46056	Reactive groups: 0

Topological Properties
Globularity: 0.0342391	Sterimol/B1: 2.08125	Sterimol/B2: 3.69015	Sterimol/B3: 4.00952
Sterimol/B4: 5.74884	Sterimol/L: 14.9504

Surface and Volume Properties
Accessible surface: 499.683	Positive charged surface: 310.854	Negative charged surface: 183.37	Volume: 269.5
Hydrophobic surface: 425.199	Hydrophilic surface: 74.484

Pharmacophoric Properties
Hydrogen bond donors: 0	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.