MMsINC Database Search


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MMsINC code: MMs00832388

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O1c2c(cc3c(oc(C)c3C)c2C)C(=CC1=O)CCC

InChI:

InChI=1/C17H18O3/c1-5-6-12-7-15(18)20-17-10(3)16-13(8-14(12)17)9(2)11(4)19-16/h7-8H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0219 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -6.2115	SlogP: 4.46056	Reactive groups: 0

Topological Properties
Globularity: 0.0454884	Sterimol/B1: 2.14425	Sterimol/B2: 2.44921	Sterimol/B3: 3.21192
Sterimol/B4: 8.47156	Sterimol/L: 13.5415

Surface and Volume Properties
Accessible surface: 516.203	Positive charged surface: 320.038	Negative charged surface: 189.948	Volume: 269.625
Hydrophobic surface: 425.931	Hydrophilic surface: 90.272

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.