MMsINC Database Search


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MMsINC code: MMs00118475

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

O1C2=C(C(C3=C1CCCC3=O)c1ccccc1O)C(=O)CCC2

InChI:

InChI=1/C19H18O4/c20-12-6-2-1-5-11(12)17-18-13(21)7-3-9-15(18)23-16-10-4-8-14(22)19(16)17/h1-2,5-6,17,20H,3-4,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4095 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -3.47595	SlogP: 3.5202	Reactive groups: 1

Topological Properties
Globularity: 0.289738	Sterimol/B1: 2.56438	Sterimol/B2: 3.59822	Sterimol/B3: 5.90362
Sterimol/B4: 7.7777	Sterimol/L: 11.7158

Surface and Volume Properties
Accessible surface: 514.122	Positive charged surface: 333.825	Negative charged surface: 180.298	Volume: 289
Hydrophobic surface: 429.673	Hydrophilic surface: 84.449

Pharmacophoric Properties
Hydrogen bond donors: 1	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.