MMsINC Database Search


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MMsINC code: MMs00342574

Type: Neutral
Formula: C₁₈H₂₃NO₆

SMILES:

O1CCCC1COC(=O)c1[nH]c2c(C(=O)C(C(OC)=O)C(C2)C)c1C

InChI:

InChI=1/C18H23NO6/c1-9-7-12-14(16(20)13(9)17(21)23-3)10(2)15(19-12)18(22)25-8-11-5-4-6-24-11/h9,11,13,19H,4-8H2,1-3H3/t9-,11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6372 kcal/mol

Physical Properties
Molecular Weight: 349.383 g/mol	logS: -2.74158	SlogP: 1.82299	Reactive groups: 0

Topological Properties
Globularity: 0.0309788	Sterimol/B1: 2.08422	Sterimol/B2: 2.91273	Sterimol/B3: 3.73597
Sterimol/B4: 7.17709	Sterimol/L: 19.4259

Surface and Volume Properties
Accessible surface: 615.151	Positive charged surface: 469.138	Negative charged surface: 146.013	Volume: 324.125
Hydrophobic surface: 470.262	Hydrophilic surface: 144.889

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.