MMsINC Database Search


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MMsINC code: MMs00053880

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

OC(=O)C(N)Cc1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C16H15NO3/c17-14(16(19)20)10-11-6-8-13(9-7-11)15(18)12-4-2-1-3-5-12/h1-9,14H,10,17H2,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5265 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.17992	SlogP: 1.87197	Reactive groups: 0

Topological Properties
Globularity: 0.0473224	Sterimol/B1: 2.55973	Sterimol/B2: 2.93829	Sterimol/B3: 3.39652
Sterimol/B4: 5.90703	Sterimol/L: 16.2657

Surface and Volume Properties
Accessible surface: 498.442	Positive charged surface: 275.404	Negative charged surface: 223.038	Volume: 260.375
Hydrophobic surface: 324.131	Hydrophilic surface: 174.311

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.