MMsINC Database Search


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MMsINC code: MMs01392657

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

Oc1c(cc(cc1C)CN1C(=O)c2c(cccc2)C1=O)C(O)=O

InChI:

InChI=1/C17H13NO5/c1-9-6-10(7-13(14(9)19)17(22)23)8-18-15(20)11-4-2-3-5-12(11)16(18)21/h2-7,19H,8H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4602 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -3.47055	SlogP: 2.46142	Reactive groups: 0

Topological Properties
Globularity: 0.116617	Sterimol/B1: 2.22161	Sterimol/B2: 2.59087	Sterimol/B3: 4.85269
Sterimol/B4: 8.28392	Sterimol/L: 14.0059

Surface and Volume Properties
Accessible surface: 521.124	Positive charged surface: 303.636	Negative charged surface: 217.489	Volume: 276.875
Hydrophobic surface: 319.242	Hydrophilic surface: 201.882

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01392658
ENAMINE-ZINC03355925