MMsINC Database Search


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MMsINC code: MMs02378750

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

OC(=O)C1Cc2c(nc3c(cccc3)c2C(O)=O)CC1

InChI:

InChI=1/C15H13NO4/c17-14(18)8-5-6-12-10(7-8)13(15(19)20)9-3-1-2-4-11(9)16-12/h1-4,8H,5-7H2,(H,17,18)(H,19,20)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8153 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -2.26873	SlogP: 2.12244	Reactive groups: 0

Topological Properties
Globularity: 0.037565	Sterimol/B1: 2.8512	Sterimol/B2: 3.11468	Sterimol/B3: 4.71599
Sterimol/B4: 5.09189	Sterimol/L: 14.3126

Surface and Volume Properties
Accessible surface: 464.754	Positive charged surface: 267.819	Negative charged surface: 191.399	Volume: 242.125
Hydrophobic surface: 277.569	Hydrophilic surface: 187.185

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02378751
NCID-ZINC02034923