MMsINC Database Search


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MMsINC code: MMs02277999

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)NCC(O)C

InChI:

InChI=1/C13H17NO3/c1-10(15)9-14-13(16)8-5-11-3-6-12(17-2)7-4-11/h3-8,10,15H,9H2,1-2H3,(H,14,16)/b8-5+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0537 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.21188	SlogP: 1.2054	Reactive groups: 0

Topological Properties
Globularity: 0.011852	Sterimol/B1: 2.41222	Sterimol/B2: 2.89616	Sterimol/B3: 3.4026
Sterimol/B4: 4.80772	Sterimol/L: 17.4398

Surface and Volume Properties
Accessible surface: 496.236	Positive charged surface: 331.613	Negative charged surface: 164.623	Volume: 237.625
Hydrophobic surface: 371.382	Hydrophilic surface: 124.854

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.