MMsINC Database Search


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MMsINC code: MMs00495686

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O1C(ON(CC1C)C(=O)c1ccccc1)c1cc2OCOc2cc1

InChI:

InChI=1/C18H17NO5/c1-12-10-19(17(20)13-5-3-2-4-6-13)24-18(23-12)14-7-8-15-16(9-14)22-11-21-15/h2-9,12,18H,10-11H2,1H3/t12-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.714 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.902	SlogP: 3.0021	Reactive groups: 1

Topological Properties
Globularity: 0.0375601	Sterimol/B1: 2.00142	Sterimol/B2: 2.7956	Sterimol/B3: 3.24553
Sterimol/B4: 11.2272	Sterimol/L: 13.7764

Surface and Volume Properties
Accessible surface: 547.294	Positive charged surface: 339.196	Negative charged surface: 208.098	Volume: 298.375
Hydrophobic surface: 429.967	Hydrophilic surface: 117.327

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.