MMsINC Database Search


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MMsINC code: MMs02616462

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

Oc1ccc(cc1)CC(N)CC(O)=O

InChI:

InChI=1/C10H13NO3/c11-8(6-10(13)14)5-7-1-3-9(12)4-2-7/h1-4,8,12H,5-6,11H2,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2101 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -0.62708	SlogP: 0.73667	Reactive groups: 0

Topological Properties
Globularity: 0.0852391	Sterimol/B1: 2.46277	Sterimol/B2: 2.86767	Sterimol/B3: 3.94524
Sterimol/B4: 4.81074	Sterimol/L: 13.8524

Surface and Volume Properties
Accessible surface: 400.622	Positive charged surface: 253.862	Negative charged surface: 146.76	Volume: 186
Hydrophobic surface: 215.627	Hydrophilic surface: 184.995

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.