MMsINC Database Search


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MMsINC code: MMs02303131

Type: Neutral
Formula: C₁₈H₂₃NO₅

SMILES:

O(C)c1c(cccc1OC)C(N)C(O)c1cccc(OC)c1OC

InChI:

InChI=1/C18H23NO5/c1-21-13-9-5-7-11(17(13)23-3)15(19)16(20)12-8-6-10-14(22-2)18(12)24-4/h5-10,15-16,20H,19H2,1-4H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.786 kcal/mol

Physical Properties
Molecular Weight: 333.384 g/mol	logS: -2.81668	SlogP: 2.6454	Reactive groups: 0

Topological Properties
Globularity: 0.0493452	Sterimol/B1: 3.20803	Sterimol/B2: 3.53948	Sterimol/B3: 3.62417
Sterimol/B4: 5.80694	Sterimol/L: 16.1007

Surface and Volume Properties
Accessible surface: 561.38	Positive charged surface: 431.569	Negative charged surface: 129.811	Volume: 324.75
Hydrophobic surface: 471.722	Hydrophilic surface: 89.658

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.