MMsINC Database Search


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MMsINC code: MMs00120675

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

OC1(c2c(-c3c1cccc3)cccc2)C(OC)=O

InChI:

InChI=1/C15H12O3/c1-18-14(16)15(17)12-8-4-2-6-10(12)11-7-3-5-9-13(11)15/h2-9,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1166 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -4.11285	SlogP: 2.3874	Reactive groups: 0

Topological Properties
Globularity: 0.114729	Sterimol/B1: 2.43447	Sterimol/B2: 2.91408	Sterimol/B3: 4.59324
Sterimol/B4: 8.08956	Sterimol/L: 12.2479

Surface and Volume Properties
Accessible surface: 439.238	Positive charged surface: 259.226	Negative charged surface: 171.475	Volume: 230.5
Hydrophobic surface: 379.219	Hydrophilic surface: 60.019

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.