MMsINC Database Search


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MMsINC code: MMs01647173

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

o1c2c(cccc2)c(C)c1C(=O)NC1CCOc2c1cccc2

InChI:

InChI=1/C19H17NO3/c1-12-13-6-2-5-9-17(13)23-18(12)19(21)20-15-10-11-22-16-8-4-3-7-14(15)16/h2-9,15H,10-11H2,1H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8067 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -5.45862	SlogP: 4.09032	Reactive groups: 0

Topological Properties
Globularity: 0.108646	Sterimol/B1: 2.19016	Sterimol/B2: 3.05833	Sterimol/B3: 5.50957
Sterimol/B4: 6.15798	Sterimol/L: 15.8007

Surface and Volume Properties
Accessible surface: 549.57	Positive charged surface: 338.799	Negative charged surface: 204.842	Volume: 294.875
Hydrophobic surface: 503.542	Hydrophilic surface: 46.028

Pharmacophoric Properties
Hydrogen bond donors: 1	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.