MMsINC Database Search


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MMsINC code: MMs03445456

Type: Neutral
Formula: C₁₉H₁₆O

SMILES:

OC1(c2c(-c3c1cccc3)cc1c(c2)cccc1)CC

InChI:

InChI=1/C19H16O/c1-2-19(20)17-10-6-5-9-15(17)16-11-13-7-3-4-8-14(13)12-18(16)19/h3-12,20H,2H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6666 kcal/mol

Physical Properties
Molecular Weight: 260.336 g/mol	logS: -6.11154	SlogP: 4.7776	Reactive groups: 0

Topological Properties
Globularity: 0.0429527	Sterimol/B1: 2.26339	Sterimol/B2: 2.64226	Sterimol/B3: 3.97873
Sterimol/B4: 8.29568	Sterimol/L: 14.1215

Surface and Volume Properties
Accessible surface: 484.598	Positive charged surface: 255.765	Negative charged surface: 206.756	Volume: 267.125
Hydrophobic surface: 431.004	Hydrophilic surface: 53.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.