MMsINC Database Search


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MMsINC code: MMs01871945

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(C)c1c2N(C)C(=O)C(=Cc2ccc1)CO

InChI:

InChI=1/C12H13NO3/c1-13-11-8(4-3-5-10(11)16-2)6-9(7-14)12(13)15/h3-6,14H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7879 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -1.96663	SlogP: 1.0473	Reactive groups: 0

Topological Properties
Globularity: 0.0203944	Sterimol/B1: 2.37499	Sterimol/B2: 2.37591	Sterimol/B3: 2.37709
Sterimol/B4: 7.44949	Sterimol/L: 12.8083

Surface and Volume Properties
Accessible surface: 413.745	Positive charged surface: 310.998	Negative charged surface: 102.747	Volume: 207.25
Hydrophobic surface: 324.427	Hydrophilic surface: 89.318

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.