MMsINC Database Search


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MMsINC code: MMs00001928

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O1CCOc2c1cc(cc2)C(N)C(O)=O

InChI:

InChI=1/C10H11NO4/c11-9(10(12)13)6-1-2-7-8(5-6)15-4-3-14-7/h1-2,5,9H,3-4,11H2,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7889 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.29524	SlogP: 0.6377	Reactive groups: 0

Topological Properties
Globularity: 0.103461	Sterimol/B1: 2.63924	Sterimol/B2: 2.73873	Sterimol/B3: 3.60905
Sterimol/B4: 5.17351	Sterimol/L: 11.9517

Surface and Volume Properties
Accessible surface: 393.291	Positive charged surface: 271.584	Negative charged surface: 121.706	Volume: 185.5
Hydrophobic surface: 230.317	Hydrophilic surface: 162.974

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00001929
ACDBLOCKS-ZINC04204118