MMsINC Database Search


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MMsINC code: MMs03714565

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C)c1ccc(cc1)C(N)CCC(O)=O

InChI:

InChI=1/C11H15NO3/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3148 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.17971	SlogP: 1.6553	Reactive groups: 0

Topological Properties
Globularity: 0.10783	Sterimol/B1: 2.28101	Sterimol/B2: 3.14729	Sterimol/B3: 4.651
Sterimol/B4: 4.85913	Sterimol/L: 14.9555

Surface and Volume Properties
Accessible surface: 438.017	Positive charged surface: 305.057	Negative charged surface: 132.959	Volume: 207.25
Hydrophobic surface: 281.395	Hydrophilic surface: 156.622

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.