MMsINC Database Search


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MMsINC code: MMs00646810

Type: Neutral
Formula: C₂₄H₁₉NO₄

SMILES:

O(C(=O)CCN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C24H19NO4/c1-16-6-8-17(9-7-16)18-10-12-19(13-11-18)29-22(26)14-15-25-23(27)20-4-2-3-5-21(20)24(25)28/h2-13H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2282 kcal/mol

Physical Properties
Molecular Weight: 385.419 g/mol	logS: -6.85745	SlogP: 4.25372	Reactive groups: 0

Topological Properties
Globularity: 0.0123325	Sterimol/B1: 2.56005	Sterimol/B2: 3.67446	Sterimol/B3: 3.6751
Sterimol/B4: 4.38899	Sterimol/L: 23.1858

Surface and Volume Properties
Accessible surface: 666.837	Positive charged surface: 358.084	Negative charged surface: 300.943	Volume: 366.5
Hydrophobic surface: 558.313	Hydrophilic surface: 108.524

Pharmacophoric Properties
Hydrogen bond donors: 0	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.