MMsINC Database Search


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MMsINC code: MMs00584435

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O1c2c(OC(C)C1(O)c1ncccc1)cccc2

InChI:

InChI=1/C14H13NO3/c1-10-14(16,13-8-4-5-9-15-13)18-12-7-3-2-6-11(12)17-10/h2-10,16H,1H3/t10-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9837 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -2.47779	SlogP: 2.3981	Reactive groups: 0

Topological Properties
Globularity: 0.0862072	Sterimol/B1: 2.17519	Sterimol/B2: 2.52309	Sterimol/B3: 4.58765
Sterimol/B4: 5.86782	Sterimol/L: 14.028

Surface and Volume Properties
Accessible surface: 438.195	Positive charged surface: 269.987	Negative charged surface: 168.208	Volume: 227.75
Hydrophobic surface: 369.523	Hydrophilic surface: 68.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.