MMsINC Database Search


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MMsINC code: MMs01525748

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(C)c1ccccc1C(OCC(=O)NC(c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C23H21NO4/c1-27-20-15-9-8-14-19(20)23(26)28-16-21(25)24-22(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,22H,16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.396 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.52536	SlogP: 3.8533	Reactive groups: 0

Topological Properties
Globularity: 0.0850956	Sterimol/B1: 3.17037	Sterimol/B2: 3.52191	Sterimol/B3: 5.41122
Sterimol/B4: 7.69221	Sterimol/L: 17.6205

Surface and Volume Properties
Accessible surface: 675.251	Positive charged surface: 410.989	Negative charged surface: 264.262	Volume: 369.75
Hydrophobic surface: 604.778	Hydrophilic surface: 70.473

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.