MMsINC Database Search


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MMsINC code: MMs00687970

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

O=C\1N(c2cc(cc(c2)C)C)C(=O)NC(=O)/C/1=C/c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H18N2O5/c1-12-8-13(2)10-16(9-12)23-19(25)17(18(24)22-21(23)27)11-14-4-6-15(7-5-14)20(26)28-3/h4-11H,1-3H3,(H,22,24,27)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4504 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -5.85854	SlogP: 2.75644	Reactive groups: 0

Topological Properties
Globularity: 0.0325634	Sterimol/B1: 2.08927	Sterimol/B2: 2.09752	Sterimol/B3: 4.93216
Sterimol/B4: 6.97678	Sterimol/L: 19.4458

Surface and Volume Properties
Accessible surface: 637.465	Positive charged surface: 396.559	Negative charged surface: 240.906	Volume: 346.875
Hydrophobic surface: 476.85	Hydrophilic surface: 160.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.