MMsINC Database Search


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MMsINC code: MMs02114210

Type: Ionized
Formula: C₂₀H₂₀NO₅-

SMILES:

O(CC)c1ccc(cc1OC)C(N1Cc2c(cccc2)C1=O)CC(=O)[O-]

InChI:

InChI=1/C20H21NO5/c1-3-26-17-9-8-13(10-18(17)25-2)16(11-19(22)23)21-12-14-6-4-5-7-15(14)20(21)24/h4-10,16H,3,11-12H2,1-2H3,(H,22,23)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5204 kcal/mol

Physical Properties
Molecular Weight: 354.382 g/mol	logS: -3.8815	SlogP: 2.2929	Reactive groups: 0

Topological Properties
Globularity: 0.227507	Sterimol/B1: 2.91929	Sterimol/B2: 4.20579	Sterimol/B3: 6.56642
Sterimol/B4: 6.74532	Sterimol/L: 15.5883

Surface and Volume Properties
Accessible surface: 615.818	Positive charged surface: 386.488	Negative charged surface: 229.33	Volume: 336.25
Hydrophobic surface: 467.036	Hydrophilic surface: 148.782

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:

MMs02114209
KEYORGANICS-ZINC03883834