MMsINC Database Search


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MMsINC code: MMs02307651

Type: Neutral
Formula: C₁₈H₁₁NO₄

SMILES:

O=C1c2c3c(N(C)C(=O)C=C3c3c1cccc3)c(cc2)C(O)=O

InChI:

InChI=1/C18H11NO4/c1-19-14(20)8-13-9-4-2-3-5-10(9)17(21)11-6-7-12(18(22)23)16(19)15(11)13/h2-8H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.421 kcal/mol

Physical Properties
Molecular Weight: 305.289 g/mol	logS: -4.2834	SlogP: 2.15459	Reactive groups: 0

Topological Properties
Globularity: 0.0144512	Sterimol/B1: 2.82558	Sterimol/B2: 2.91	Sterimol/B3: 3.5905
Sterimol/B4: 6.8128	Sterimol/L: 14.3426

Surface and Volume Properties
Accessible surface: 473.729	Positive charged surface: 254.404	Negative charged surface: 219.325	Volume: 266.875
Hydrophobic surface: 318.027	Hydrophilic surface: 155.702

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02307652
NCID-ZINC01671631