MMsINC Database Search


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MMsINC code: MMs01737851

Type: Neutral
Formula: C₁₉H₁₄O₄

SMILES:

O1C=C(C(=O)c2c1cc(OC(=O)C1CC1)cc2)c1ccccc1

InChI:

InChI=1/C19H14O4/c20-18-15-9-8-14(23-19(21)13-6-7-13)10-17(15)22-11-16(18)12-4-2-1-3-5-12/h1-5,8-11,13H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6861 kcal/mol

Physical Properties
Molecular Weight: 306.317 g/mol	logS: -4.9143	SlogP: 3.6182	Reactive groups: 1

Topological Properties
Globularity: 0.032645	Sterimol/B1: 2.68971	Sterimol/B2: 3.64053	Sterimol/B3: 3.70694
Sterimol/B4: 4.08769	Sterimol/L: 18.7007

Surface and Volume Properties
Accessible surface: 558.812	Positive charged surface: 299.372	Negative charged surface: 259.44	Volume: 292.125
Hydrophobic surface: 454.048	Hydrophilic surface: 104.764

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.