MMsINC Database Search


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MMsINC code: MMs01293982

Type: Neutral
Formula: C₁₈H₁₂O₄

SMILES:

o1c2cc(O)ccc2cc1C(=O)Cc1oc2c(c1)cccc2

InChI:

InChI=1/C18H12O4/c19-13-6-5-12-8-18(22-17(12)9-13)15(20)10-14-7-11-3-1-2-4-16(11)21-14/h1-9,19H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3041 kcal/mol

Physical Properties
Molecular Weight: 292.29 g/mol	logS: -6.35371	SlogP: 4.30997	Reactive groups: 0

Topological Properties
Globularity: 0.0410053	Sterimol/B1: 3.32312	Sterimol/B2: 3.84024	Sterimol/B3: 4.07038
Sterimol/B4: 4.58069	Sterimol/L: 17.9356

Surface and Volume Properties
Accessible surface: 535.748	Positive charged surface: 296.266	Negative charged surface: 228.464	Volume: 268.5
Hydrophobic surface: 436.063	Hydrophilic surface: 99.685

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.