MMsINC Database Search


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MMsINC code: MMs02590781

Type: Ionized
Formula: C₁₉H₁₅O₅-

SMILES:

O1c2c(cc(OC(C(=O)[O-])C)cc2)C(=O)C=C1c1ccc(cc1)C

InChI:

InChI=1/C19H16O5/c1-11-3-5-13(6-4-11)18-10-16(20)15-9-14(7-8-17(15)24-18)23-12(2)19(21)22/h3-10,12H,1-2H3,(H,21,22)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6084 kcal/mol

Physical Properties
Molecular Weight: 323.324 g/mol	logS: -5.65629	SlogP: 2.12842	Reactive groups: 1

Topological Properties
Globularity: 0.0317897	Sterimol/B1: 3.24292	Sterimol/B2: 4.14983	Sterimol/B3: 4.14994
Sterimol/B4: 4.73682	Sterimol/L: 18.9499

Surface and Volume Properties
Accessible surface: 571.609	Positive charged surface: 306.582	Negative charged surface: 265.027	Volume: 302.5
Hydrophobic surface: 418.618	Hydrophilic surface: 152.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02590780
OTAVA-ZINC05237285