MMsINC Database Search


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MMsINC code: MMs03288001

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3cc(ccc3c4)CO)C2=O)C(O)(CC)C1=O

InChI:

InChI=1/C21H18N2O5/c1-2-21(27)15-7-17-18-13(6-12-4-3-11(9-24)5-16(12)22-18)8-23(17)19(25)14(15)10-28-20(21)26/h3-7,24,27H,2,8-10H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.726 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -4.18856	SlogP: 1.9511	Reactive groups: 0

Topological Properties
Globularity: 0.0300115	Sterimol/B1: 2.15946	Sterimol/B2: 2.4272	Sterimol/B3: 4.07217
Sterimol/B4: 8.26649	Sterimol/L: 16.277

Surface and Volume Properties
Accessible surface: 599.658	Positive charged surface: 373.868	Negative charged surface: 220.63	Volume: 336.625
Hydrophobic surface: 358.042	Hydrophilic surface: 241.616

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.