MMsINC Database Search


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MMsINC code: MMs02848718

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(C)c1cc2c(cc1OC)cncc2Cc1ccccc1

InChI:

InChI=1/C18H17NO2/c1-20-17-9-15-12-19-11-14(16(15)10-18(17)21-2)8-13-6-4-3-5-7-13/h3-7,9-12H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.736 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -3.90831	SlogP: 3.84277	Reactive groups: 0

Topological Properties
Globularity: 0.139264	Sterimol/B1: 2.92918	Sterimol/B2: 4.66288	Sterimol/B3: 5.50167
Sterimol/B4: 5.64672	Sterimol/L: 14.2432

Surface and Volume Properties
Accessible surface: 507.141	Positive charged surface: 366.243	Negative charged surface: 130.545	Volume: 278.5
Hydrophobic surface: 474.283	Hydrophilic surface: 32.858

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.