MMsINC Database Search


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MMsINC code: MMs02639735

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

O(C)c1cc(O)c(cc1)C(=O)\C=C(/O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C19H18O5/c1-23-15-7-4-13(5-8-15)3-6-14(20)11-18(21)17-10-9-16(24-2)12-19(17)22/h3-12,20,22H,1-2H3/b6-3+,14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.269 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -3.88222	SlogP: 3.7474	Reactive groups: 1

Topological Properties
Globularity: 0.00425821	Sterimol/B1: 2.31407	Sterimol/B2: 2.41286	Sterimol/B3: 2.72484
Sterimol/B4: 7.15161	Sterimol/L: 19.3811

Surface and Volume Properties
Accessible surface: 603.664	Positive charged surface: 389.561	Negative charged surface: 214.103	Volume: 312.125
Hydrophobic surface: 486.727	Hydrophilic surface: 116.937

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.