MMsINC Database Search


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MMsINC code: MMs01337367

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.36 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -6.73666	SlogP: 5.3978	Reactive groups: 0

Topological Properties
Globularity: 0.0424412	Sterimol/B1: 2.55703	Sterimol/B2: 3.0195	Sterimol/B3: 4.66619
Sterimol/B4: 7.10211	Sterimol/L: 21.4476

Surface and Volume Properties
Accessible surface: 703.657	Positive charged surface: 412.668	Negative charged surface: 290.989	Volume: 382.5
Hydrophobic surface: 591.83	Hydrophilic surface: 111.827

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.