MMsINC Database Search


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MMsINC code: MMs01260260

Type: Neutral
Formula: C₂₁H₁₇NO₆

SMILES:

o1cc(c2c1cc(OC)cc2)CC(OCCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C21H17NO6/c1-26-14-6-7-15-13(12-28-18(15)11-14)10-19(23)27-9-8-22-20(24)16-4-2-3-5-17(16)21(22)25/h2-7,11-12H,8-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5493 kcal/mol

Physical Properties
Molecular Weight: 379.368 g/mol	logS: -5.66798	SlogP: 2.82327	Reactive groups: 1

Topological Properties
Globularity: 0.0912917	Sterimol/B1: 2.35223	Sterimol/B2: 3.63171	Sterimol/B3: 5.06869
Sterimol/B4: 8.66884	Sterimol/L: 15.622

Surface and Volume Properties
Accessible surface: 646.636	Positive charged surface: 399.633	Negative charged surface: 243.422	Volume: 343.25
Hydrophobic surface: 527.147	Hydrophilic surface: 119.489

Pharmacophoric Properties
Hydrogen bond donors: 0	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.