MMsINC Database Search


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MMsINC code: MMs03432263

Type: Tautomer
Formula: C₁₈H₁₀O₅

SMILES:

OC=1C2C(=C3C(=CC(=CC3=O)C)C2=O)C(=O)C=2C=1C(=O)C=CC=2

InChI:

InChI=1/C18H10O5/c1-7-5-9-12(11(20)6-7)14-15(17(9)22)18(23)13-8(16(14)21)3-2-4-10(13)19/h2-6,15,23H,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.576 kcal/mol

Physical Properties
Molecular Weight: 306.273 g/mol	logS: -4.35513	SlogP: 1.3974	Reactive groups: 1

Topological Properties
Globularity: 0.0524127	Sterimol/B1: 2.32961	Sterimol/B2: 4.28843	Sterimol/B3: 4.4903
Sterimol/B4: 4.90648	Sterimol/L: 14.6838

Surface and Volume Properties
Accessible surface: 481.408	Positive charged surface: 251.77	Negative charged surface: 229.637	Volume: 264.625
Hydrophobic surface: 302.348	Hydrophilic surface: 179.06

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs03432262
PUBCHEM-ZINC05892267