MMsINC Database Search


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MMsINC code: MMs00645650

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O(C(C(=O)Nc1ccccc1C(OCC)=O)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H23NO4/c1-3-28-24(27)21-11-7-8-12-22(21)25-23(26)17(2)29-20-15-13-19(14-16-20)18-9-5-4-6-10-18/h4-17H,3H2,1-2H3,(H,25,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.523 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -6.89422	SlogP: 4.9363	Reactive groups: 0

Topological Properties
Globularity: 0.0417397	Sterimol/B1: 2.52574	Sterimol/B2: 2.67605	Sterimol/B3: 4.7843
Sterimol/B4: 9.85723	Sterimol/L: 19.5377

Surface and Volume Properties
Accessible surface: 707.611	Positive charged surface: 403.324	Negative charged surface: 292.743	Volume: 383
Hydrophobic surface: 601.676	Hydrophilic surface: 105.935

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.