MMsINC Database Search


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MMsINC code: MMs01358944

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O(C)c1ccc(cc1)CNC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1

InChI:

InChI=1/C24H21NO5/c1-29-19-13-11-17(12-14-19)15-25-22(26)16-30-24(28)21-10-6-5-9-20(21)23(27)18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.23 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -5.83027	SlogP: 3.6658	Reactive groups: 0

Topological Properties
Globularity: 0.0522728	Sterimol/B1: 3.19326	Sterimol/B2: 5.32045	Sterimol/B3: 5.44724
Sterimol/B4: 6.96116	Sterimol/L: 19.8868

Surface and Volume Properties
Accessible surface: 714.612	Positive charged surface: 435.575	Negative charged surface: 279.036	Volume: 385.375
Hydrophobic surface: 598.906	Hydrophilic surface: 115.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.