MMsINC Database Search


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MMsINC code: MMs03029488

Type: Neutral
Formula: C₂₄H₁₉NO₅

SMILES:

O1N=C(\C(=C/c2oc(cc2)-c2ccc(cc2)C(OC(C)C)=O)\C1=O)c1ccccc1

InChI:

InChI=1/C24H19NO5/c1-15(2)28-23(26)18-10-8-16(9-11-18)21-13-12-19(29-21)14-20-22(25-30-24(20)27)17-6-4-3-5-7-17/h3-15H,1-2H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.176 kcal/mol

Physical Properties
Molecular Weight: 401.418 g/mol	logS: -8.23991	SlogP: 4.8563	Reactive groups: 0

Topological Properties
Globularity: 0.042906	Sterimol/B1: 2.40129	Sterimol/B2: 4.76901	Sterimol/B3: 5.17926
Sterimol/B4: 5.30813	Sterimol/L: 19.5533

Surface and Volume Properties
Accessible surface: 654.052	Positive charged surface: 360.562	Negative charged surface: 293.49	Volume: 375.125
Hydrophobic surface: 489.024	Hydrophilic surface: 165.028

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.