MMsINC Database Search


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MMsINC code: MMs02226484

Type: Neutral
Formula: C₁₉H₁₃NO₃

SMILES:

O(C)c1cc2c(cc1)c(cc1c3c(ncc12)cccc3)C(O)=O

InChI:

InChI=1/C19H13NO3/c1-23-11-6-7-12-14(8-11)17-10-20-18-5-3-2-4-13(18)15(17)9-16(12)19(21)22/h2-10H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.672 kcal/mol

Physical Properties
Molecular Weight: 303.317 g/mol	logS: -5.74896	SlogP: 4.248	Reactive groups: 0

Topological Properties
Globularity: 0.00347443	Sterimol/B1: 2.37307	Sterimol/B2: 2.37707	Sterimol/B3: 3.08032
Sterimol/B4: 8.02345	Sterimol/L: 15.7615

Surface and Volume Properties
Accessible surface: 509.412	Positive charged surface: 295.874	Negative charged surface: 184.838	Volume: 281
Hydrophobic surface: 391.132	Hydrophilic surface: 118.28

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

MMs02226485
NCID-ZINC01564874