MMsINC Database Search


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MMsINC code: MMs01044943

Type: Neutral
Formula: C₁₈H₁₅NO₆

SMILES:

O1c2c(cccc2)C(O)=C(NC(=O)c2cc(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C18H15NO6/c1-23-13-8-7-10(9-14(13)24-2)17(21)19-15-16(20)11-5-3-4-6-12(11)25-18(15)22/h3-9,20H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.085 kcal/mol

Physical Properties
Molecular Weight: 341.319 g/mol	logS: -4.55186	SlogP: 2.2794	Reactive groups: 0

Topological Properties
Globularity: 0.0401528	Sterimol/B1: 2.14926	Sterimol/B2: 3.53074	Sterimol/B3: 3.61596
Sterimol/B4: 7.38942	Sterimol/L: 18.1733

Surface and Volume Properties
Accessible surface: 573.27	Positive charged surface: 373.747	Negative charged surface: 199.523	Volume: 300.75
Hydrophobic surface: 437.974	Hydrophilic surface: 135.296

Pharmacophoric Properties
Hydrogen bond donors: 2	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.