MMsINC Database Search


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MMsINC code: MMs01649040

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

o1c(ccc1COC(=O)c1cc2c([nH]c(C)c2C)cc1)C(OC)=O

InChI:

InChI=1/C18H17NO5/c1-10-11(2)19-15-6-4-12(8-14(10)15)17(20)23-9-13-5-7-16(24-13)18(21)22-3/h4-8,19H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3281 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -4.58449	SlogP: 3.78774	Reactive groups: 0

Topological Properties
Globularity: 0.0467632	Sterimol/B1: 2.90475	Sterimol/B2: 3.15985	Sterimol/B3: 5.0365
Sterimol/B4: 5.55088	Sterimol/L: 19.1452

Surface and Volume Properties
Accessible surface: 616.342	Positive charged surface: 382.451	Negative charged surface: 228.086	Volume: 306.5
Hydrophobic surface: 482.89	Hydrophilic surface: 133.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.