MMsINC Database Search


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MMsINC code: MMs02842549

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O(C)c1c(cccc1C(=O)N)-c1ccccc1

InChI:

InChI=1/C14H13NO2/c1-17-13-11(10-6-3-2-4-7-10)8-5-9-12(13)14(15)16/h2-9H,1H3,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7564 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -4.11376	SlogP: 2.4611	Reactive groups: 0

Topological Properties
Globularity: 0.0993938	Sterimol/B1: 2.13425	Sterimol/B2: 2.48973	Sterimol/B3: 4.50114
Sterimol/B4: 7.12933	Sterimol/L: 13.3039

Surface and Volume Properties
Accessible surface: 427.84	Positive charged surface: 275.921	Negative charged surface: 149.419	Volume: 225.125
Hydrophobic surface: 333.439	Hydrophilic surface: 94.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.