MMsINC Database Search


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MMsINC code: MMs00079364

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(Cn1c2c(c3c1cccc3)cccc2)CO

InChI:

InChI=1/C15H15NO2/c17-10-11(18)9-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,11,17-18H,9-10H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3721 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.01039	SlogP: 2.4141	Reactive groups: 0

Topological Properties
Globularity: 0.0598526	Sterimol/B1: 2.87342	Sterimol/B2: 2.89849	Sterimol/B3: 3.08868
Sterimol/B4: 9.03225	Sterimol/L: 12.3433

Surface and Volume Properties
Accessible surface: 460.127	Positive charged surface: 267.838	Negative charged surface: 181.432	Volume: 239.375
Hydrophobic surface: 376.612	Hydrophilic surface: 83.515

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.