MMsINC Database Search


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MMsINC code: MMs03172500

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

Oc1c(cccc1C)CC(N)C(O)=O

InChI:

InChI=1/C10H13NO3/c1-6-3-2-4-7(9(6)12)5-8(11)10(13)14/h2-4,8,12H,5,11H2,1H3,(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6577 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -0.90563	SlogP: 0.65499	Reactive groups: 0

Topological Properties
Globularity: 0.0850912	Sterimol/B1: 2.36098	Sterimol/B2: 3.10601	Sterimol/B3: 3.21297
Sterimol/B4: 5.97537	Sterimol/L: 11.9536

Surface and Volume Properties
Accessible surface: 395.964	Positive charged surface: 246.734	Negative charged surface: 149.23	Volume: 188.625
Hydrophobic surface: 226.674	Hydrophilic surface: 169.29

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.