MMsINC Database Search


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MMsINC code: MMs00680137

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O(C(=O)C(N1C(=O)c2c(cccc2)C1=O)CC(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C24H21NO4/c1-15(2)13-21(25-22(26)19-9-5-6-10-20(19)23(25)27)24(28)29-18-12-11-16-7-3-4-8-17(16)14-18/h3-12,14-15,21H,13H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0022 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -7.51253	SlogP: 4.4561	Reactive groups: 0

Topological Properties
Globularity: 0.117828	Sterimol/B1: 2.20285	Sterimol/B2: 2.88315	Sterimol/B3: 5.38924
Sterimol/B4: 9.49714	Sterimol/L: 17.2473

Surface and Volume Properties
Accessible surface: 658.296	Positive charged surface: 355.439	Negative charged surface: 291.851	Volume: 373
Hydrophobic surface: 544.098	Hydrophilic surface: 114.198

Pharmacophoric Properties
Hydrogen bond donors: 0	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.