MMsINC Database Search


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MMsINC code: MMs02364372

Type: Neutral
Formula: C₁₉H₁₄O₅

SMILES:

O(C)C=1CC23C(CC=1)(C(=O)C=CC2=O)C(=O)c1c(cccc1)C3=O

InChI:

InChI=1/C19H14O5/c1-24-11-8-9-18-14(20)6-7-15(21)19(18,10-11)17(23)13-5-3-2-4-12(13)16(18)22/h2-8H,9-10H2,1H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3811 kcal/mol

Physical Properties
Molecular Weight: 322.316 g/mol	logS: -3.22789	SlogP: 2.0705	Reactive groups: 1

Topological Properties
Globularity: 0.231212	Sterimol/B1: 2.33423	Sterimol/B2: 3.83225	Sterimol/B3: 4.30613
Sterimol/B4: 7.66504	Sterimol/L: 13.6184

Surface and Volume Properties
Accessible surface: 488.28	Positive charged surface: 266.341	Negative charged surface: 221.939	Volume: 283.125
Hydrophobic surface: 368.99	Hydrophilic surface: 119.29

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.