MMsINC Database Search


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MMsINC code: MMs01242869

Type: Tautomer
Formula: C₁₁H₁₃NO₃

SMILES:

OC(=O)c1ccc(cc1)CCNC(=O)C

InChI:

InChI=1/C11H13NO3/c1-8(13)12-7-6-9-2-4-10(5-3-9)11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1123 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.56924	SlogP: 1.06337	Reactive groups: 0

Topological Properties
Globularity: 0.0513865	Sterimol/B1: 3.31365	Sterimol/B2: 3.38994	Sterimol/B3: 3.55417
Sterimol/B4: 3.85484	Sterimol/L: 15.2645

Surface and Volume Properties
Accessible surface: 435.18	Positive charged surface: 263.023	Negative charged surface: 172.157	Volume: 198.875
Hydrophobic surface: 281.342	Hydrophilic surface: 153.838

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01242868
ENAMINE-ZINC01593032