MMsINC Database Search


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MMsINC code: MMs02340255

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

Oc1ccc(cc1C)CC(N)C(O)=O

InChI:

InChI=1/C10H13NO3/c1-6-4-7(2-3-9(6)12)5-8(11)10(13)14/h2-4,8,12H,5,11H2,1H3,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4078 kcal/mol

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

Topological Properties
Globularity: 0.0592424	Sterimol/B1: 2.40411	Sterimol/B2: 2.86575	Sterimol/B3: 3.15136
Sterimol/B4: 5.96699	Sterimol/L: 12.5144

Surface and Volume Properties
Accessible surface: 397.962	Positive charged surface: 247.727	Negative charged surface: 150.235	Volume: 187.25
Hydrophobic surface: 216.239	Hydrophilic surface: 181.723

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.