MMsINC Database Search


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MMsINC code: MMs03022901

Type: Tautomer
Formula: C₁₈H₂₅NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)\C=C(\O)/NC1CCCCC1

InChI:

InChI=1/C18H25NO5/c1-22-15-9-12(10-16(23-2)18(15)24-3)14(20)11-17(21)19-13-7-5-4-6-8-13/h9-11,13,19,21H,4-8H2,1-3H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5722 kcal/mol

Physical Properties
Molecular Weight: 335.4 g/mol	logS: -3.31487	SlogP: 3.2168	Reactive groups: 1

Topological Properties
Globularity: 0.0384383	Sterimol/B1: 2.37443	Sterimol/B2: 2.81362	Sterimol/B3: 3.68097
Sterimol/B4: 9.47869	Sterimol/L: 18.1304

Surface and Volume Properties
Accessible surface: 615.359	Positive charged surface: 491.548	Negative charged surface: 123.812	Volume: 327.375
Hydrophobic surface: 535.275	Hydrophilic surface: 80.084

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

search links for this molecule:

Parent related molecule:

MMs03022900
PUBCHEM-ZINC03615230