MMsINC Database Search


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MMsINC code: MMs02129602

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

Oc1cc(ccc1)CC(N)(C(O)=O)C

InChI:

InChI=1/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5298 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.07237	SlogP: 0.73667	Reactive groups: 0

Topological Properties
Globularity: 0.126039	Sterimol/B1: 2.33095	Sterimol/B2: 2.68747	Sterimol/B3: 4.12929
Sterimol/B4: 5.04599	Sterimol/L: 12.0304

Surface and Volume Properties
Accessible surface: 390.965	Positive charged surface: 242.004	Negative charged surface: 148.961	Volume: 187
Hydrophobic surface: 198.651	Hydrophilic surface: 192.314

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.