MMsINC Database Search


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MMsINC code: MMs03444949

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

Oc1ccc(cc1)C(C(C#N)c1ccc(O)cc1)CC

InChI:

InChI=1/C17H17NO2/c1-2-16(12-3-7-14(19)8-4-12)17(11-18)13-5-9-15(20)10-6-13/h3-10,16-17,19-20H,2H2,1H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5173 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.80775	SlogP: 3.89878	Reactive groups: 0

Topological Properties
Globularity: 0.242636	Sterimol/B1: 2.87613	Sterimol/B2: 4.40945	Sterimol/B3: 4.55616
Sterimol/B4: 7.80934	Sterimol/L: 12.7203

Surface and Volume Properties
Accessible surface: 492.302	Positive charged surface: 297.83	Negative charged surface: 194.471	Volume: 270.375
Hydrophobic surface: 307.468	Hydrophilic surface: 184.834

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.