MMsINC Database Search


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MMsINC code: MMs01508159

Type: Neutral
Formula: C₁₄H₁₅NO₄

SMILES:

O(C(=O)c1ccc(NC(=O)C)cc1)C1CCCC1=O

InChI:

InChI=1/C14H15NO4/c1-9(16)15-11-7-5-10(6-8-11)14(18)19-13-4-2-3-12(13)17/h5-8,13H,2-4H2,1H3,(H,15,16)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9378 kcal/mol

Physical Properties
Molecular Weight: 261.277 g/mol	logS: -2.74171	SlogP: 1.9234	Reactive groups: 0

Topological Properties
Globularity: 0.0374579	Sterimol/B1: 2.45393	Sterimol/B2: 3.35553	Sterimol/B3: 3.65421
Sterimol/B4: 5.55283	Sterimol/L: 16.1854

Surface and Volume Properties
Accessible surface: 498.32	Positive charged surface: 306.525	Negative charged surface: 191.795	Volume: 244.625
Hydrophobic surface: 374.911	Hydrophilic surface: 123.409

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.