MMsINC Database Search


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MMsINC code: MMs02857874

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

OC(=O)C(NC(=O)C=C)Cc1ccccc1

InChI:

InChI=1/C12H13NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h2-7,10H,1,8H2,(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)=40.1493 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.08455	SlogP: 0.98447	Reactive groups: 0

Topological Properties
Globularity: 0.166722	Sterimol/B1: 2.39626	Sterimol/B2: 2.76218	Sterimol/B3: 4.06675
Sterimol/B4: 8.28487	Sterimol/L: 11.2898

Surface and Volume Properties
Accessible surface: 443.272	Positive charged surface: 236.27	Negative charged surface: 207.002	Volume: 214.875
Hydrophobic surface: 283.849	Hydrophilic surface: 159.423

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

MMs02857875
PUBCHEM-ZINC02027407