MMsINC Database Search


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MMsINC code: MMs02192389

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

O1C=C(C(=O)c2cc(CC)c(OC(=O)C)cc12)c1nocc1

InChI:

InChI=1/C16H13NO5/c1-3-10-6-11-15(7-14(10)22-9(2)18)20-8-12(16(11)19)13-4-5-21-17-13/h4-8H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0036 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -4.08776	SlogP: 2.77847	Reactive groups: 1

Topological Properties
Globularity: 0.0327866	Sterimol/B1: 2.15331	Sterimol/B2: 2.20944	Sterimol/B3: 4.28024
Sterimol/B4: 6.66011	Sterimol/L: 16.6495

Surface and Volume Properties
Accessible surface: 513.597	Positive charged surface: 259.155	Negative charged surface: 254.442	Volume: 268.875
Hydrophobic surface: 393.827	Hydrophilic surface: 119.77

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.