MMsINC Database Search


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MMsINC code: MMs01364457

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O(c1ccc(NC(=O)COC(=O)C(CC)c2ccccc2)cc1)c1ccccc1

InChI:

InChI=1/C24H23NO4/c1-2-22(18-9-5-3-6-10-18)24(27)28-17-23(26)25-19-13-15-21(16-14-19)29-20-11-7-4-8-12-20/h3-16,22H,2,17H2,1H3,(H,25,26)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.541 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -6.32421	SlogP: 5.1544	Reactive groups: 0

Topological Properties
Globularity: 0.0422059	Sterimol/B1: 2.52527	Sterimol/B2: 3.07433	Sterimol/B3: 5.67645
Sterimol/B4: 6.70172	Sterimol/L: 22.024

Surface and Volume Properties
Accessible surface: 703.231	Positive charged surface: 425.92	Negative charged surface: 277.311	Volume: 385.5
Hydrophobic surface: 620.071	Hydrophilic surface: 83.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.