MMsINC Database Search


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MMsINC code: MMs00865189

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O(CC)c1ccc(-n2c3c(cc(O)c4c3cccc4)c(C(OCC)=O)c2C)cc1

InChI:

InChI=1/C24H23NO4/c1-4-28-17-12-10-16(11-13-17)25-15(3)22(24(27)29-5-2)20-14-21(26)18-8-6-7-9-19(18)23(20)25/h6-14,26H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.003 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -6.3085	SlogP: 5.37312	Reactive groups: 0

Topological Properties
Globularity: 0.0474387	Sterimol/B1: 2.93572	Sterimol/B2: 3.61823	Sterimol/B3: 3.85185
Sterimol/B4: 8.89489	Sterimol/L: 18.6639

Surface and Volume Properties
Accessible surface: 685.914	Positive charged surface: 417.463	Negative charged surface: 251.577	Volume: 379.75
Hydrophobic surface: 548.367	Hydrophilic surface: 137.547

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.