MMsINC Database Search


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MMsINC code: MMs01607788

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

o1c2c(cccc2)c(COC)c1C(OCC(=O)c1[nH]ccc1)=O

InChI:

InChI=1/C17H15NO5/c1-21-9-12-11-5-2-3-7-15(11)23-16(12)17(20)22-10-14(19)13-6-4-8-18-13/h2-8,18H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7866 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -4.17645	SlogP: 3.2134	Reactive groups: 0

Topological Properties
Globularity: 0.0127752	Sterimol/B1: 1.969	Sterimol/B2: 2.48202	Sterimol/B3: 3.21224
Sterimol/B4: 9.37551	Sterimol/L: 17.8544

Surface and Volume Properties
Accessible surface: 574.634	Positive charged surface: 352.891	Negative charged surface: 216.278	Volume: 288.5
Hydrophobic surface: 429.476	Hydrophilic surface: 145.158

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.