MMsINC Database Search


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MMsINC code: MMs02856781

Type: Neutral
Formula: C₁₆H₁₂O₂

SMILES:

OC1C=C2c3c(cccc3-c3c2cccc3)C1O

InChI:

InChI=1/C16H12O2/c17-14-8-13-10-5-2-1-4-9(10)11-6-3-7-12(15(11)13)16(14)18/h1-8,14,16-18H/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1503 kcal/mol

Physical Properties
Molecular Weight: 236.27 g/mol	logS: -4.13995	SlogP: 2.41939	Reactive groups: 0

Topological Properties
Globularity: 0.0703628	Sterimol/B1: 3.42337	Sterimol/B2: 3.54134	Sterimol/B3: 4.48769
Sterimol/B4: 5.54609	Sterimol/L: 11.8788

Surface and Volume Properties
Accessible surface: 433.116	Positive charged surface: 246.031	Negative charged surface: 176.061	Volume: 228.5
Hydrophobic surface: 330.8	Hydrophilic surface: 102.316

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.