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MMsINC code: MMs00043891

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

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

InChI:

InChI=1/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5685 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.15749	SlogP: 0.43497	Reactive groups: 0

Topological Properties
Globularity: 0.0472404	Sterimol/B1: 2.87633	Sterimol/B2: 3.10183	Sterimol/B3: 3.12415
Sterimol/B4: 4.45123	Sterimol/L: 13.6733

Surface and Volume Properties
Accessible surface: 409.256	Positive charged surface: 277.653	Negative charged surface: 131.603	Volume: 188.625
Hydrophobic surface: 275.983	Hydrophilic surface: 133.273

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00043892
APOLLO-ZINC00152963