MMsINC Database Search


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MMsINC code: MMs02676004

Type: Neutral
Formula: C₁₁H₁₇NO₃

SMILES:

O(C)c1ccc(cc1)CNC(O)C(O)C

InChI:

InChI=1/C11H17NO3/c1-8(13)11(14)12-7-9-3-5-10(15-2)6-4-9/h3-6,8,11-14H,7H2,1-2H3/t8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6544 kcal/mol

Physical Properties
Molecular Weight: 211.261 g/mol	logS: -0.97862	SlogP: 0.7504	Reactive groups: 0

Topological Properties
Globularity: 0.0589208	Sterimol/B1: 2.66332	Sterimol/B2: 2.69724	Sterimol/B3: 3.78136
Sterimol/B4: 5.43491	Sterimol/L: 15.1231

Surface and Volume Properties
Accessible surface: 448.107	Positive charged surface: 317.349	Negative charged surface: 130.758	Volume: 213.5
Hydrophobic surface: 311.133	Hydrophilic surface: 136.974

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.