MMsINC Database Search


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MMsINC code: MMs02239437

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C(=O)C(N)(Cc1ccccc1)CO)CC

InChI:

InChI=1/C12H17NO3/c1-2-16-11(15)12(13,9-14)8-10-6-4-3-5-7-10/h3-7,14H,2,8-9,13H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7815 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.64411	SlogP: 0.48197	Reactive groups: 0

Topological Properties
Globularity: 0.0778942	Sterimol/B1: 2.48518	Sterimol/B2: 3.48467	Sterimol/B3: 4.03933
Sterimol/B4: 5.2956	Sterimol/L: 14.7001

Surface and Volume Properties
Accessible surface: 455.171	Positive charged surface: 307.705	Negative charged surface: 147.467	Volume: 222.375
Hydrophobic surface: 328.915	Hydrophilic surface: 126.256

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: no related molecules available.