MMsINC Database Search


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MMsINC code: MMs03644798

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

O(C)c1ccc(cc1)\C=C/C(=O)NC(C(OC)=O)C

InChI:

InChI=1/C14H17NO4/c1-10(14(17)19-3)15-13(16)9-6-11-4-7-12(18-2)8-5-11/h4-10H,1-3H3,(H,15,16)/b9-6-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9415 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -2.82259	SlogP: 1.3861	Reactive groups: 0

Topological Properties
Globularity: 0.0599842	Sterimol/B1: 2.41989	Sterimol/B2: 3.6264	Sterimol/B3: 4.32317
Sterimol/B4: 6.56856	Sterimol/L: 14.8136

Surface and Volume Properties
Accessible surface: 510.34	Positive charged surface: 366.165	Negative charged surface: 144.175	Volume: 255.875
Hydrophobic surface: 417.218	Hydrophilic surface: 93.122

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: no related molecules available.