MMsINC Database Search


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MMsINC code: MMs00922997

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O1c2c(C3=C(CCC3)C1=O)ccc(OC(C(=O)C)C)c2C

InChI:

InChI=1/C17H18O4/c1-9-15(20-11(3)10(2)18)8-7-13-12-5-4-6-14(12)17(19)21-16(9)13/h7-8,11H,4-6H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8312 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -4.4083	SlogP: 3.20782	Reactive groups: 0

Topological Properties
Globularity: 0.0490336	Sterimol/B1: 2.10724	Sterimol/B2: 3.55616	Sterimol/B3: 3.66345
Sterimol/B4: 6.91189	Sterimol/L: 15.4549

Surface and Volume Properties
Accessible surface: 522.341	Positive charged surface: 332.613	Negative charged surface: 189.728	Volume: 276.5
Hydrophobic surface: 409.478	Hydrophilic surface: 112.863

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.