MMsINC Database Search


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MMsINC code: MMs00355731

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O(CC)c1c2c(cccc2)c(cc1)\C=C(/NC(=O)c1ccccc1)\C(OCC)=O

InChI:

InChI=1/C24H23NO4/c1-3-28-22-15-14-18(19-12-8-9-13-20(19)22)16-21(24(27)29-4-2)25-23(26)17-10-6-5-7-11-17/h5-16H,3-4H2,1-2H3,(H,25,26)/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.642 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -6.86113	SlogP: 4.5725	Reactive groups: 0

Topological Properties
Globularity: 0.0507653	Sterimol/B1: 2.44737	Sterimol/B2: 4.29843	Sterimol/B3: 6.56142
Sterimol/B4: 8.87374	Sterimol/L: 17.3905

Surface and Volume Properties
Accessible surface: 676.473	Positive charged surface: 409.852	Negative charged surface: 256.899	Volume: 382
Hydrophobic surface: 565.885	Hydrophilic surface: 110.588

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.