MMsINC Database Search


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MMsINC code: MMs00785084

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

O1c2cc(OCc3cc([N+](=O)[O-])ccc3OC)ccc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C21H19NO6/c1-26-19-9-6-14(22(24)25)10-13(19)12-27-15-7-8-17-16-4-2-3-5-18(16)21(23)28-20(17)11-15/h6-11H,2-5,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.015 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -6.70564	SlogP: 4.6954	Reactive groups: 0

Topological Properties
Globularity: 0.00981861	Sterimol/B1: 2.50114	Sterimol/B2: 2.93012	Sterimol/B3: 2.98078
Sterimol/B4: 9.02931	Sterimol/L: 18.2951

Surface and Volume Properties
Accessible surface: 630.093	Positive charged surface: 376.837	Negative charged surface: 253.255	Volume: 341.5
Hydrophobic surface: 481.322	Hydrophilic surface: 148.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.