MMsINC Database Search


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MMsINC code: MMs00965482

Type: Neutral
Formula: C₂₀H₂₇NO₅

SMILES:

O(C(=O)c1[nH]c2c(C(=O)C(C(OC)=O)C(C2)C)c1C)C1CCCCCC1

InChI:

InChI=1/C20H27NO5/c1-11-10-14-16(18(22)15(11)19(23)25-3)12(2)17(21-14)20(24)26-13-8-6-4-5-7-9-13/h11,13,15,21H,4-10H2,1-3H3/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.816 kcal/mol

Physical Properties
Molecular Weight: 361.438 g/mol	logS: -4.03292	SlogP: 3.36679	Reactive groups: 0

Topological Properties
Globularity: 0.0472369	Sterimol/B1: 1.969	Sterimol/B2: 3.1898	Sterimol/B3: 4.13592
Sterimol/B4: 6.98916	Sterimol/L: 19.3526

Surface and Volume Properties
Accessible surface: 625.078	Positive charged surface: 469.534	Negative charged surface: 155.544	Volume: 349.5
Hydrophobic surface: 502.192	Hydrophilic surface: 122.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.