MMsINC Database Search


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MMsINC code: MMs00187967

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O=C1N(CC(C1)C(OCC(=O)c1ccccc1)=O)c1ccc(cc1)CC

InChI:

InChI=1/C21H21NO4/c1-2-15-8-10-18(11-9-15)22-13-17(12-20(22)24)21(25)26-14-19(23)16-6-4-3-5-7-16/h3-11,17H,2,12-14H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9353 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.76478	SlogP: 3.02797	Reactive groups: 0

Topological Properties
Globularity: 0.0195702	Sterimol/B1: 2.40692	Sterimol/B2: 2.9742	Sterimol/B3: 4.22766
Sterimol/B4: 5.85633	Sterimol/L: 21.8671

Surface and Volume Properties
Accessible surface: 643.221	Positive charged surface: 382.678	Negative charged surface: 260.543	Volume: 341.375
Hydrophobic surface: 514.641	Hydrophilic surface: 128.58

Pharmacophoric Properties
Hydrogen bond donors: 0	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.