MMsINC Database Search


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MMsINC code: MMs01947366

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O\1c2c(ccc(OC(=O)N(CC)CC)c2C)C(=O)/C/1=C\c1ccc(OC)cc1

InChI:

InChI=1/C22H23NO5/c1-5-23(6-2)22(25)28-18-12-11-17-20(24)19(27-21(17)14(18)3)13-15-7-9-16(26-4)10-8-15/h7-13H,5-6H2,1-4H3/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.266 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -5.49515	SlogP: 4.46042	Reactive groups: 1

Topological Properties
Globularity: 0.0525319	Sterimol/B1: 2.35408	Sterimol/B2: 4.578	Sterimol/B3: 6.36594
Sterimol/B4: 6.98256	Sterimol/L: 18.4448

Surface and Volume Properties
Accessible surface: 661.383	Positive charged surface: 429.066	Negative charged surface: 232.317	Volume: 368.75
Hydrophobic surface: 542.827	Hydrophilic surface: 118.556

Pharmacophoric Properties
Hydrogen bond donors: 0	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.