MMsINC Database Search


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MMsINC code: MMs01725448

Type: Neutral
Formula: C₉H₁₁NO₄

SMILES:

Oc1cc(ccc1O)CC(N)C(O)=O

InChI:

InChI=1/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1291 kcal/mol

Physical Properties
Molecular Weight: 197.19 g/mol	logS: -0.38321	SlogP: 0.05217	Reactive groups: 0

Topological Properties
Globularity: 0.0706215	Sterimol/B1: 2.49539	Sterimol/B2: 2.93157	Sterimol/B3: 3.22951
Sterimol/B4: 5.22912	Sterimol/L: 12.5067

Surface and Volume Properties
Accessible surface: 392.359	Positive charged surface: 248.334	Negative charged surface: 144.025	Volume: 177.75
Hydrophobic surface: 153.025	Hydrophilic surface: 239.334

Pharmacophoric Properties
Hydrogen bond donors: 5	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: no related molecules available.