MMsINC Database Search


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MMsINC code: MMs02864822

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

OC(=O)C(NC(=O)c1ccccc1)(CCC)C

InChI:

InChI=1/C13H17NO3/c1-3-9-13(2,12(16)17)14-11(15)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,14,15)(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5454 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.89826	SlogP: 2.0598	Reactive groups: 0

Topological Properties
Globularity: 0.0858516	Sterimol/B1: 2.97318	Sterimol/B2: 3.81112	Sterimol/B3: 4.15384
Sterimol/B4: 5.4125	Sterimol/L: 14.7862

Surface and Volume Properties
Accessible surface: 461.841	Positive charged surface: 276.837	Negative charged surface: 185.003	Volume: 233.5
Hydrophobic surface: 328.465	Hydrophilic surface: 133.376

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02864823
PUBCHEM-ZINC02045935