MMsINC Database Search


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MMsINC code: MMs03303958

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(CC(=O)NCCc1ccc(OC)cc1)c1cc(ccc1)C

InChI:

InChI=1/C18H21NO3/c1-14-4-3-5-17(12-14)22-13-18(20)19-11-10-15-6-8-16(21-2)9-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7058 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.9615	SlogP: 2.74129	Reactive groups: 0

Topological Properties
Globularity: 0.0267926	Sterimol/B1: 2.46411	Sterimol/B2: 3.65043	Sterimol/B3: 3.78218
Sterimol/B4: 5.79549	Sterimol/L: 21.1552

Surface and Volume Properties
Accessible surface: 607.266	Positive charged surface: 402.757	Negative charged surface: 204.509	Volume: 304.875
Hydrophobic surface: 536.1	Hydrophilic surface: 71.166

Pharmacophoric Properties
Hydrogen bond donors: 1	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.