MMsINC Database Search


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MMsINC code: MMs00000937

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(CC)c1ccc(cc1)C(N)CC(OCC)=O

InChI:

InChI=1/C13H19NO3/c1-3-16-11-7-5-10(6-8-11)12(14)9-13(15)17-4-2/h5-8,12H,3-4,9,14H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0355 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.04469	SlogP: 2.1338	Reactive groups: 1

Topological Properties
Globularity: 0.0597315	Sterimol/B1: 2.90311	Sterimol/B2: 2.96485	Sterimol/B3: 4.44993
Sterimol/B4: 4.66468	Sterimol/L: 17.658

Surface and Volume Properties
Accessible surface: 507.833	Positive charged surface: 352.12	Negative charged surface: 155.714	Volume: 242.75
Hydrophobic surface: 375.907	Hydrophilic surface: 131.926

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00000938
ACDBLOCKS-ZINC02582528