MMsINC Database Search


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MMsINC code: MMs00458119

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

O1CC1COC=1c2c(NC(=O)C=1CC)cccc2

InChI:

InChI=1/C14H15NO3/c1-2-10-13(18-8-9-7-17-9)11-5-3-4-6-12(11)15-14(10)16/h3-6,9H,2,7-8H2,1H3,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4201 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -3.12525	SlogP: 2.1752	Reactive groups: 1

Topological Properties
Globularity: 0.0941485	Sterimol/B1: 2.30252	Sterimol/B2: 2.39865	Sterimol/B3: 3.86274
Sterimol/B4: 9.10912	Sterimol/L: 12.372

Surface and Volume Properties
Accessible surface: 467.699	Positive charged surface: 275.708	Negative charged surface: 191.991	Volume: 238
Hydrophobic surface: 355.74	Hydrophilic surface: 111.959

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.