MMsINC Database Search


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MMsINC code: MMs01247948

Type: Neutral
Formula: C₁₈H₂₁NO₆

SMILES:

O1c2c(ccc(OC(=O)CCNC(OC(C)(C)C)=O)c2)C(=CC1=O)C

InChI:

InChI=1/C18H21NO6/c1-11-9-16(21)24-14-10-12(5-6-13(11)14)23-15(20)7-8-19-17(22)25-18(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1099 kcal/mol

Physical Properties
Molecular Weight: 347.367 g/mol	logS: -4.5605	SlogP: 2.8291	Reactive groups: 0

Topological Properties
Globularity: 0.0343682	Sterimol/B1: 2.53651	Sterimol/B2: 3.6491	Sterimol/B3: 4.83037
Sterimol/B4: 6.06586	Sterimol/L: 20.2675

Surface and Volume Properties
Accessible surface: 629.251	Positive charged surface: 393.445	Negative charged surface: 235.806	Volume: 323.375
Hydrophobic surface: 425.636	Hydrophilic surface: 203.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.