MMsINC Database Search


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MMsINC code: MMs02792329

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O=C(NO)c1ccc(cc1)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9358 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -4.34069	SlogP: 2.78102	Reactive groups: 0

Topological Properties
Globularity: 0.00407753	Sterimol/B1: 2.1048	Sterimol/B2: 2.26102	Sterimol/B3: 2.51229
Sterimol/B4: 6.11421	Sterimol/L: 14.9043

Surface and Volume Properties
Accessible surface: 447.678	Positive charged surface: 222.733	Negative charged surface: 214.324	Volume: 225.25
Hydrophobic surface: 327.025	Hydrophilic surface: 120.653

Pharmacophoric Properties
Hydrogen bond donors: 2	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.