MMsINC Database Search


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MMsINC code: MMs02604616

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1c2c(ccc(c2)C)C(=O)c2cc(C(OC(C)C)=O)c(nc12)C

InChI:

InChI=1/C18H17NO4/c1-9(2)22-18(21)13-8-14-16(20)12-6-5-10(3)7-15(12)23-17(14)19-11(13)4/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3659 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.88322	SlogP: 3.60034	Reactive groups: 0

Topological Properties
Globularity: 0.026486	Sterimol/B1: 3.26165	Sterimol/B2: 3.4465	Sterimol/B3: 4.51725
Sterimol/B4: 5.54207	Sterimol/L: 17.4289

Surface and Volume Properties
Accessible surface: 568.457	Positive charged surface: 356.594	Negative charged surface: 211.864	Volume: 295.875
Hydrophobic surface: 442.475	Hydrophilic surface: 125.982

Pharmacophoric Properties
Hydrogen bond donors: 0	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.