MMsINC Database Search


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MMsINC code: MMs02229093

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

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

InChI:

InChI=1/C12H15NO3/c1-2-6-10(12(15)16)13-11(14)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6H2,1H3,(H,13,14)(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0419 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.57105	SlogP: 1.6697	Reactive groups: 0

Topological Properties
Globularity: 0.0941354	Sterimol/B1: 2.36485	Sterimol/B2: 2.90473	Sterimol/B3: 3.5426
Sterimol/B4: 7.31754	Sterimol/L: 13.2097

Surface and Volume Properties
Accessible surface: 451.845	Positive charged surface: 269.136	Negative charged surface: 182.709	Volume: 219
Hydrophobic surface: 311.331	Hydrophilic surface: 140.514

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

MMs02229094
NCID-ZINC01568158