MMsINC Database Search


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MMsINC code: MMs03538717

Type: Neutral
Formula: C₁₇H₁₂O₂

SMILES:

Oc1cc2c3c(c4c(cc3)C(=O)CC4)ccc2cc1

InChI:

InChI=1/C17H12O2/c18-11-3-1-10-2-4-12-13-7-8-17(19)15(13)6-5-14(12)16(10)9-11/h1-6,9,18H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2906 kcal/mol

Physical Properties
Molecular Weight: 248.281 g/mol	logS: -5.14939	SlogP: 3.82747	Reactive groups: 0

Topological Properties
Globularity: 0.0119062	Sterimol/B1: 2.27626	Sterimol/B2: 2.48231	Sterimol/B3: 3.21297
Sterimol/B4: 6.14967	Sterimol/L: 13.4954

Surface and Volume Properties
Accessible surface: 448.011	Positive charged surface: 235.237	Negative charged surface: 190.631	Volume: 238.5
Hydrophobic surface: 349.477	Hydrophilic surface: 98.534

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.