MMsINC Database Search


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MMsINC code: MMs02676003

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6568 kcal/mol

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

Topological Properties
Globularity: 0.0514073	Sterimol/B1: 2.27623	Sterimol/B2: 3.0383	Sterimol/B3: 3.28953
Sterimol/B4: 5.9879	Sterimol/L: 14.8514

Surface and Volume Properties
Accessible surface: 453.993	Positive charged surface: 316.671	Negative charged surface: 137.323	Volume: 213.875
Hydrophobic surface: 315.696	Hydrophilic surface: 138.297

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.