MMsINC Database Search


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MMsINC code: MMs02616291

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

OC(=O)CC(N)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C14H15NO2/c15-12(9-14(16)17)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,12H,8-9,15H2,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.349 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -2.86691	SlogP: 2.18427	Reactive groups: 0

Topological Properties
Globularity: 0.0897378	Sterimol/B1: 2.85856	Sterimol/B2: 3.22835	Sterimol/B3: 3.54835
Sterimol/B4: 7.15808	Sterimol/L: 13.2059

Surface and Volume Properties
Accessible surface: 447.447	Positive charged surface: 257.142	Negative charged surface: 180.366	Volume: 227.75
Hydrophobic surface: 316.077	Hydrophilic surface: 131.37

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: no related molecules available.