MMsINC Database Search


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MMsINC code: MMs00122182

Type: Neutral
Formula: C₁₅H₁₈O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)C1CC1

InChI:

InChI=1/C15H18O4/c1-17-13-8-10(4-7-12(16)11-5-6-11)9-14(18-2)15(13)19-3/h4,7-9,11H,5-6H2,1-3H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3392 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -2.65561	SlogP: 2.7047	Reactive groups: 1

Topological Properties
Globularity: 0.0344338	Sterimol/B1: 2.05362	Sterimol/B2: 2.53614	Sterimol/B3: 3.28046
Sterimol/B4: 9.21812	Sterimol/L: 15.3524

Surface and Volume Properties
Accessible surface: 535.216	Positive charged surface: 396.116	Negative charged surface: 139.1	Volume: 263.75
Hydrophobic surface: 441.946	Hydrophilic surface: 93.27

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.