MMsINC Database Search


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MMsINC code: MMs03539892

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

OC1C=C2c3c(cccc3-c3c2cc(O)cc3)C1O

InChI:

InChI=1/C16H12O3/c17-8-4-5-9-10-2-1-3-11-15(10)13(12(9)6-8)7-14(18)16(11)19/h1-7,14,16-19H/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1695 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -3.778	SlogP: 2.12499	Reactive groups: 0

Topological Properties
Globularity: 0.0680562	Sterimol/B1: 2.49228	Sterimol/B2: 3.41546	Sterimol/B3: 3.6392
Sterimol/B4: 7.40456	Sterimol/L: 12.0507

Surface and Volume Properties
Accessible surface: 447.442	Positive charged surface: 261.471	Negative charged surface: 174.163	Volume: 235.875
Hydrophobic surface: 293.189	Hydrophilic surface: 154.253

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.