MMsINC Database Search


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MMsINC code: MMs00895120

Type: Neutral
Formula: C₂₄H₁₇NO₅

SMILES:

O1C(C(=O)Nc2ccc(cc2)C(OC)=O)=C(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C24H17NO5/c1-29-23(27)16-11-13-17(14-12-16)25-22(26)21-20(15-7-3-2-4-8-15)18-9-5-6-10-19(18)24(28)30-21/h2-14H,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.077 kcal/mol

Physical Properties
Molecular Weight: 399.402 g/mol	logS: -6.93624	SlogP: 3.85899	Reactive groups: 0

Topological Properties
Globularity: 0.0348711	Sterimol/B1: 3.40204	Sterimol/B2: 3.50033	Sterimol/B3: 5.42876
Sterimol/B4: 6.67559	Sterimol/L: 19.748

Surface and Volume Properties
Accessible surface: 657.56	Positive charged surface: 396.907	Negative charged surface: 260.653	Volume: 367.5
Hydrophobic surface: 538.174	Hydrophilic surface: 119.386

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.