MMsINC Database Search


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MMsINC code: MMs02211171

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

OC1C2CCN(CC2)C1C(O)c1ccccc1

InChI:

InChI=1/C14H19NO2/c16-13(10-4-2-1-3-5-10)12-14(17)11-6-8-15(12)9-7-11/h1-5,11-14,16-17H,6-9H2/t12-,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7843 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -1.6288	SlogP: 1.2706	Reactive groups: 0

Topological Properties
Globularity: 0.203369	Sterimol/B1: 3.24689	Sterimol/B2: 3.76751	Sterimol/B3: 3.84529
Sterimol/B4: 4.89005	Sterimol/L: 12.0976

Surface and Volume Properties
Accessible surface: 432.469	Positive charged surface: 309.15	Negative charged surface: 123.319	Volume: 233.375
Hydrophobic surface: 364.094	Hydrophilic surface: 68.375

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

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

MMs02211172
NANOSIN-ZINC04747168