MMsINC Database Search


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MMsINC code: MMs02308641

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

O(C)c1cc2c(c3c(cc2)C(N(CC3)C(OCC)=O)CCO)cc1

InChI:

InChI=1/C19H23NO4/c1-3-24-19(22)20-10-8-16-15-7-5-14(23-2)12-13(15)4-6-17(16)18(20)9-11-21/h4-7,12,18,21H,3,8-11H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3925 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -3.94041	SlogP: 3.38197	Reactive groups: 0

Topological Properties
Globularity: 0.0630695	Sterimol/B1: 2.23539	Sterimol/B2: 3.1182	Sterimol/B3: 3.8165
Sterimol/B4: 8.78745	Sterimol/L: 17.1792

Surface and Volume Properties
Accessible surface: 584.363	Positive charged surface: 420	Negative charged surface: 154.689	Volume: 323.25
Hydrophobic surface: 473.751	Hydrophilic surface: 110.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.