MMsINC Database Search


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MMsINC code: MMs00589738

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O1c2cc(OC(=O)C)c(cc2C2=C(CCC2)C1=O)CCC

InChI:

InChI=1/C17H18O4/c1-3-5-11-8-14-12-6-4-7-13(12)17(19)21-16(14)9-15(11)20-10(2)18/h8-9H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2368 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -5.07596	SlogP: 3.42087	Reactive groups: 0

Topological Properties
Globularity: 0.0538303	Sterimol/B1: 2.25247	Sterimol/B2: 2.48846	Sterimol/B3: 3.88789
Sterimol/B4: 7.62411	Sterimol/L: 14.0166

Surface and Volume Properties
Accessible surface: 528.651	Positive charged surface: 331.753	Negative charged surface: 196.899	Volume: 277.25
Hydrophobic surface: 407.105	Hydrophilic surface: 121.546

Pharmacophoric Properties
Hydrogen bond donors: 0	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.