MMsINC Database Search


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MMsINC code: MMs00239014

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

o1c2cc(n(c2cc1C)CCc1ccccc1)C(OCC)=O

InChI:

InChI=1/C18H19NO3/c1-3-21-18(20)16-12-17-15(11-13(2)22-17)19(16)10-9-14-7-5-4-6-8-14/h4-8,11-12H,3,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3391 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.14086	SlogP: 4.22849	Reactive groups: 0

Topological Properties
Globularity: 0.0328239	Sterimol/B1: 2.47891	Sterimol/B2: 3.31098	Sterimol/B3: 3.39964
Sterimol/B4: 8.69693	Sterimol/L: 14.7513

Surface and Volume Properties
Accessible surface: 541.618	Positive charged surface: 319.136	Negative charged surface: 222.482	Volume: 296.875
Hydrophobic surface: 471.458	Hydrophilic surface: 70.16

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.