MMsINC Database Search


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MMsINC code: MMs00019364

Type: Neutral
Formula: C₁₀H₁₃NO₄

SMILES:

O(C)c1cc(C(OC)=O)c(N)cc1OC

InChI:

InChI=1/C10H13NO4/c1-13-8-4-6(10(12)15-3)7(11)5-9(8)14-2/h4-5H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6467 kcal/mol

Physical Properties
Molecular Weight: 211.217 g/mol	logS: -1.58825	SlogP: 1.0726	Reactive groups: 0

Topological Properties
Globularity: 0.0219678	Sterimol/B1: 2.38204	Sterimol/B2: 2.40601	Sterimol/B3: 2.47036
Sterimol/B4: 8.30788	Sterimol/L: 13.3096

Surface and Volume Properties
Accessible surface: 422.134	Positive charged surface: 352.121	Negative charged surface: 70.0131	Volume: 196.875
Hydrophobic surface: 322.173	Hydrophilic surface: 99.961

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

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: no related molecules available.