MMsINC Database Search


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MMsINC code: MMs01701067

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O=C1N(C(=O)CC1Nc1cc(ccc1C)C(OC)=O)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H20N2O5/c1-12-4-5-15(21(27)28-3)10-17(12)22-18-11-19(25)23(20(18)26)16-8-6-14(7-9-16)13(2)24/h4-10,18,22H,11H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.951 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.34432	SlogP: 2.72822	Reactive groups: 0

Topological Properties
Globularity: 0.098718	Sterimol/B1: 2.00554	Sterimol/B2: 3.06199	Sterimol/B3: 6.02909
Sterimol/B4: 9.53709	Sterimol/L: 17.982

Surface and Volume Properties
Accessible surface: 656.059	Positive charged surface: 395.494	Negative charged surface: 260.565	Volume: 353
Hydrophobic surface: 504.044	Hydrophilic surface: 152.015

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