MMsINC Database Search


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MMsINC code: MMs01580840

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

Oc1cc(ccc1)C(OC(C(=O)Nc1cc(ccc1)C(=O)C)C)=O

InChI:

InChI=1/C18H17NO5/c1-11(20)13-5-3-7-15(9-13)19-17(22)12(2)24-18(23)14-6-4-8-16(21)10-14/h3-10,12,21H,1-2H3,(H,19,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3745 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -4.04057	SlogP: 2.7788	Reactive groups: 0

Topological Properties
Globularity: 0.040065	Sterimol/B1: 2.1638	Sterimol/B2: 2.31769	Sterimol/B3: 5.1466
Sterimol/B4: 7.04849	Sterimol/L: 17.9799

Surface and Volume Properties
Accessible surface: 597.181	Positive charged surface: 339.331	Negative charged surface: 257.85	Volume: 304.875
Hydrophobic surface: 413.324	Hydrophilic surface: 183.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.