MMsINC Database Search


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MMsINC code: MMs01480823

Type: Neutral
Formula: C₁₉H₁₄O₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)c1cc2c(cc1)cccc2)=O

InChI:

InChI=1/C19H14O4/c20-17-9-7-14(8-10-17)19(22)23-12-18(21)16-6-5-13-3-1-2-4-15(13)11-16/h1-11,20H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6522 kcal/mol

Physical Properties
Molecular Weight: 306.317 g/mol	logS: -5.38179	SlogP: 3.5851	Reactive groups: 0

Topological Properties
Globularity: 0.00247674	Sterimol/B1: 2.3325	Sterimol/B2: 2.41735	Sterimol/B3: 4.17107
Sterimol/B4: 4.24054	Sterimol/L: 19.3703

Surface and Volume Properties
Accessible surface: 563.242	Positive charged surface: 292.687	Negative charged surface: 259.483	Volume: 289.25
Hydrophobic surface: 438.452	Hydrophilic surface: 124.79

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.