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MMsINC code: MMs02429156

Type: Ionized
Formula: C₁₅H₂₁NO₅

SMILES:

O1C2C(OC(OC2)c2ccccc2)C([NH2+]C)C([O-])C1OC

InChI:

InChI=1/C15H20NO5/c1-16-11-12(17)15(18-2)20-10-8-19-14(21-13(10)11)9-6-4-3-5-7-9/h3-7,10-16H,8H2,1-2H3/q-1/p+1/t10-,11+,12+,13-,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4519 kcal/mol

Physical Properties
Molecular Weight: 295.335 g/mol	logS: -1.59967	SlogP: -0.0717	Reactive groups: 0

Topological Properties
Globularity: 0.125549	Sterimol/B1: 2.26144	Sterimol/B2: 3.11462	Sterimol/B3: 5.74644
Sterimol/B4: 7.33938	Sterimol/L: 14

Surface and Volume Properties
Accessible surface: 511.277	Positive charged surface: 373.742	Negative charged surface: 137.535	Volume: 279.5
Hydrophobic surface: 418.559	Hydrophilic surface: 92.718

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 1
Chiral centers: 6

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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Parent related molecule:

MMs02429155
NCID-ZINC05023028