MMsINC Database Search


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MMsINC code: MMs03540960

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

OC1(O)c2c3c4c(cccc4ccc3ccc2)C1O

InChI:

InChI=1/C16H12O3/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15,18)19)14(10)13(9)11/h1-8,15,17-19H/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8622 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -4.68494	SlogP: 2.5844	Reactive groups: 0

Topological Properties
Globularity: 0.0988381	Sterimol/B1: 3.34075	Sterimol/B2: 3.72173	Sterimol/B3: 4.21341
Sterimol/B4: 5.84753	Sterimol/L: 11.8054

Surface and Volume Properties
Accessible surface: 426.65	Positive charged surface: 227.093	Negative charged surface: 179.513	Volume: 231.625
Hydrophobic surface: 309.864	Hydrophilic surface: 116.786

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.