MMsINC Database Search


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MMsINC code: MMs01852602

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O\1c2c(ccc(OC(=O)N(CC)CC)c2)C(=O)/C/1=C/c1ccc(cc1)CC

InChI:

InChI=1/C22H23NO4/c1-4-15-7-9-16(10-8-15)13-20-21(24)18-12-11-17(14-19(18)27-20)26-22(25)23(5-2)6-3/h7-14H,4-6H2,1-3H3/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9454 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -6.27344	SlogP: 4.70577	Reactive groups: 1

Topological Properties
Globularity: 0.0537536	Sterimol/B1: 2.39735	Sterimol/B2: 3.42079	Sterimol/B3: 5.224
Sterimol/B4: 9.26954	Sterimol/L: 17.8451

Surface and Volume Properties
Accessible surface: 675.036	Positive charged surface: 424.692	Negative charged surface: 250.343	Volume: 363.75
Hydrophobic surface: 537.106	Hydrophilic surface: 137.93

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.