MMsINC Database Search


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MMsINC code: MMs02577747

Type: Neutral
Formula: C₁₄H₁₅NO₅

SMILES:

O=C1N(CC(C1)C(O)=O)c1ccccc1C(OCC)=O

InChI:

InChI=1/C14H15NO5/c1-2-20-14(19)10-5-3-4-6-11(10)15-8-9(13(17)18)7-12(15)16/h3-6,9H,2,7-8H2,1H3,(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6596 kcal/mol

Physical Properties
Molecular Weight: 277.276 g/mol	logS: -1.973	SlogP: 1.3008	Reactive groups: 0

Topological Properties
Globularity: 0.101024	Sterimol/B1: 2.56535	Sterimol/B2: 3.41523	Sterimol/B3: 4.28261
Sterimol/B4: 9.01006	Sterimol/L: 12.9875

Surface and Volume Properties
Accessible surface: 499.743	Positive charged surface: 319.419	Negative charged surface: 180.324	Volume: 252.25
Hydrophobic surface: 334.75	Hydrophilic surface: 164.993

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02577748
OTAVA-ZINC01985793