MMsINC Database Search


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MMsINC code: MMs01118982

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3989 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.72348	SlogP: 3.08244	Reactive groups: 0

Topological Properties
Globularity: 0.0154995	Sterimol/B1: 2.52504	Sterimol/B2: 2.88127	Sterimol/B3: 3.92545
Sterimol/B4: 5.34736	Sterimol/L: 22.2121

Surface and Volume Properties
Accessible surface: 643.273	Positive charged surface: 379.602	Negative charged surface: 263.671	Volume: 340.875
Hydrophobic surface: 537.23	Hydrophilic surface: 106.043

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.