MMsINC Database Search


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MMsINC code: MMs01572998

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

O1CCCC1COc1ccc(cc1)C(OCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C21H19NO6/c23-19-17-5-1-2-6-18(17)20(24)22(19)13-28-21(25)14-7-9-15(10-8-14)27-12-16-4-3-11-26-16/h1-2,5-10,16H,3-4,11-13H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.465 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -4.5617	SlogP: 2.6549	Reactive groups: 0

Topological Properties
Globularity: 0.0626356	Sterimol/B1: 2.29306	Sterimol/B2: 3.92911	Sterimol/B3: 4.84652
Sterimol/B4: 6.76808	Sterimol/L: 19.8084

Surface and Volume Properties
Accessible surface: 659.938	Positive charged surface: 421.34	Negative charged surface: 238.599	Volume: 347.375
Hydrophobic surface: 536.424	Hydrophilic surface: 123.514

Pharmacophoric Properties
Hydrogen bond donors: 0	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.