MMsINC Database Search


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MMsINC code: MMs00752908

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

o1c2cc(NC(C(OCC)=O)c3ccccc3)c(OC)cc2c2c1cccc2

InChI:

InChI=1/C23H21NO4/c1-3-27-23(25)22(15-9-5-4-6-10-15)24-18-14-20-17(13-21(18)26-2)16-11-7-8-12-19(16)28-20/h4-14,22,24H,3H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.51 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -7.02701	SlogP: 5.4064	Reactive groups: 0

Topological Properties
Globularity: 0.0975168	Sterimol/B1: 2.16519	Sterimol/B2: 2.74971	Sterimol/B3: 5.87918
Sterimol/B4: 10.2008	Sterimol/L: 17.2813

Surface and Volume Properties
Accessible surface: 670	Positive charged surface: 421.367	Negative charged surface: 237.147	Volume: 363.625
Hydrophobic surface: 603.321	Hydrophilic surface: 66.679

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.