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MMsINC code: MMs02515909

Type: Ionized
Formula: C₂₀H₂₀NO₅-

SMILES:

O(C)c1ccc(cc1)C(N1C(CCC1=O)C(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C20H21NO5/c1-25-15-7-3-13(4-8-15)19(14-5-9-16(26-2)10-6-14)21-17(20(23)24)11-12-18(21)22/h3-10,17,19H,11-12H2,1-2H3,(H,23,24)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7438 kcal/mol

Physical Properties
Molecular Weight: 354.382 g/mol	logS: -3.7825	SlogP: 1.6296	Reactive groups: 0

Topological Properties
Globularity: 0.186157	Sterimol/B1: 3.22801	Sterimol/B2: 3.74484	Sterimol/B3: 4.82245
Sterimol/B4: 9.04632	Sterimol/L: 15.5524

Surface and Volume Properties
Accessible surface: 593.39	Positive charged surface: 393.008	Negative charged surface: 200.382	Volume: 337.5
Hydrophobic surface: 485.582	Hydrophilic surface: 107.808

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02515908
NCID-ZINC06005677