MMsINC Database Search


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MMsINC code: MMs03095740

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1c2c(cccc2)C(=O)C(C(=O)c2ccccc2)C1C

InChI:

InChI=1/C17H14O3/c1-11-15(16(18)12-7-3-2-4-8-12)17(19)13-9-5-6-10-14(13)20-11/h2-11,15H,1H3/t11-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5602 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -4.07195	SlogP: 3.1493	Reactive groups: 0

Topological Properties
Globularity: 0.1574	Sterimol/B1: 2.21474	Sterimol/B2: 3.67388	Sterimol/B3: 3.91116
Sterimol/B4: 6.95753	Sterimol/L: 14.0356

Surface and Volume Properties
Accessible surface: 479.71	Positive charged surface: 256.072	Negative charged surface: 223.638	Volume: 257.625
Hydrophobic surface: 405.474	Hydrophilic surface: 74.236

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs03095742
PUBCHEM-ZINC04169950