MMsINC Database Search


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MMsINC code: MMs00060620

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O1C2=C(C=CC1(C)C)C(=O)Nc1c2cccc1

InChI:

InChI=1/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0932 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.62027	SlogP: 2.7148	Reactive groups: 0

Topological Properties
Globularity: 0.0803508	Sterimol/B1: 1.969	Sterimol/B2: 3.91957	Sterimol/B3: 4.68198
Sterimol/B4: 5.98918	Sterimol/L: 12.3399

Surface and Volume Properties
Accessible surface: 421.557	Positive charged surface: 256.519	Negative charged surface: 165.038	Volume: 221.5
Hydrophobic surface: 305.281	Hydrophilic surface: 116.276

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.