MMsINC Database Search


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MMsINC code: MMs02360702

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O(CC)C(=O)NCc1c2c(ccc1)cccc2

InChI:

InChI=1/C14H15NO2/c1-2-17-14(16)15-10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,2,10H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4104 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -3.81292	SlogP: 3.3523	Reactive groups: 0

Topological Properties
Globularity: 0.0698832	Sterimol/B1: 2.28713	Sterimol/B2: 4.38015	Sterimol/B3: 4.52743
Sterimol/B4: 5.34799	Sterimol/L: 14.5662

Surface and Volume Properties
Accessible surface: 476.174	Positive charged surface: 292.794	Negative charged surface: 173.447	Volume: 233
Hydrophobic surface: 387.469	Hydrophilic surface: 88.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.