MMsINC Database Search


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MMsINC code: MMs01321295

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O(C(C(OCC(=O)NC(c1ccccc1)c1ccccc1)=O)C)c1ccccc1

InChI:

InChI=1/C24H23NO4/c1-18(29-21-15-9-4-10-16-21)24(27)28-17-22(26)25-23(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,18,23H,17H2,1H3,(H,25,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.237 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -5.87901	SlogP: 3.9984	Reactive groups: 0

Topological Properties
Globularity: 0.0633767	Sterimol/B1: 2.12793	Sterimol/B2: 3.29383	Sterimol/B3: 5.80303
Sterimol/B4: 7.71603	Sterimol/L: 20.1831

Surface and Volume Properties
Accessible surface: 706.803	Positive charged surface: 398.826	Negative charged surface: 307.977	Volume: 385.25
Hydrophobic surface: 612.468	Hydrophilic surface: 94.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.