MMsINC Database Search


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MMsINC code: MMs01521778

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

O(C)c1ccccc1\C=C\C(Oc1ccc(cc1)C(=O)CC)=O

InChI:

InChI=1/C19H18O4/c1-3-17(20)14-8-11-16(12-9-14)23-19(21)13-10-15-6-4-5-7-18(15)22-2/h4-13H,3H2,1-2H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9299 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -4.56918	SlogP: 3.9067	Reactive groups: 0

Topological Properties
Globularity: 0.0271848	Sterimol/B1: 2.9514	Sterimol/B2: 4.12603	Sterimol/B3: 4.55759
Sterimol/B4: 5.40385	Sterimol/L: 19.692

Surface and Volume Properties
Accessible surface: 597.049	Positive charged surface: 361.474	Negative charged surface: 235.575	Volume: 307.25
Hydrophobic surface: 502.053	Hydrophilic surface: 94.996

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.