MMsINC Database Search


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MMsINC code: MMs00000901

Type: Neutral
Formula: C₉H₁₁NO₄

SMILES:

O(C)c1cc(ccc1O)C(N)C(O)=O

InChI:

InChI=1/C9H11NO4/c1-14-7-4-5(2-3-6(7)11)8(10)9(12)13/h2-4,8,11H,10H2,1H3,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8702 kcal/mol

Physical Properties
Molecular Weight: 197.19 g/mol	logS: -0.73407	SlogP: 0.5807	Reactive groups: 0

Topological Properties
Globularity: 0.136818	Sterimol/B1: 1.98842	Sterimol/B2: 3.19621	Sterimol/B3: 3.7842
Sterimol/B4: 6.68593	Sterimol/L: 10.6539

Surface and Volume Properties
Accessible surface: 392.452	Positive charged surface: 267.221	Negative charged surface: 125.231	Volume: 178.875
Hydrophobic surface: 193.675	Hydrophilic surface: 198.777

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00000902
ACDBLOCKS-ZINC02582484