MMsINC Database Search


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MMsINC code: MMs01797632

Type: Neutral
Formula: C₁₇H₂₀O₄

SMILES:

O1c2cc(OC)c3c(OC(=O)C=C3CC)c2CCC1(C)C

InChI:

InChI=1/C17H20O4/c1-5-10-8-14(18)20-16-11-6-7-17(2,3)21-12(11)9-13(19-4)15(10)16/h8-9H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3323 kcal/mol

Physical Properties
Molecular Weight: 288.343 g/mol	logS: -4.75744	SlogP: 3.51117	Reactive groups: 0

Topological Properties
Globularity: 0.0746527	Sterimol/B1: 2.49772	Sterimol/B2: 4.34511	Sterimol/B3: 4.89789
Sterimol/B4: 6.44854	Sterimol/L: 13.8877

Surface and Volume Properties
Accessible surface: 507.448	Positive charged surface: 357.24	Negative charged surface: 150.208	Volume: 278.5
Hydrophobic surface: 387.326	Hydrophilic surface: 120.122

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.