MMsINC Database Search


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MMsINC code: MMs02328761

Type: Neutral
Formula: C₁₈H₁₃NO₅

SMILES:

O1c2cc(OC(=O)C)ccc2C=C(NC(=O)c2ccccc2)C1=O

InChI:

InChI=1/C18H13NO5/c1-11(20)23-14-8-7-13-9-15(18(22)24-16(13)10-14)19-17(21)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.051 kcal/mol

Physical Properties
Molecular Weight: 323.304 g/mol	logS: -5.13054	SlogP: 2.3018	Reactive groups: 0

Topological Properties
Globularity: 0.0243349	Sterimol/B1: 2.83452	Sterimol/B2: 3.0707	Sterimol/B3: 3.48772
Sterimol/B4: 4.54594	Sterimol/L: 19.4986

Surface and Volume Properties
Accessible surface: 567.726	Positive charged surface: 294.156	Negative charged surface: 273.57	Volume: 289.25
Hydrophobic surface: 431.073	Hydrophilic surface: 136.653

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.