MMsINC Database Search


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MMsINC code: MMs03524670

Type: Neutral
Formula: C₂₁H₁₄O

SMILES:

Oc1c2c3c4c(c5c(cc4cc2)c(ccc5)C)ccc3cc1

InChI:

InChI=1/C21H14O/c1-12-3-2-4-15-16-8-5-13-7-10-19(22)17-9-6-14(11-18(12)15)21(16)20(13)17/h2-11,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.779 kcal/mol

Physical Properties
Molecular Weight: 282.342 g/mol	logS: -8.45987	SlogP: 5.75122	Reactive groups: 0

Topological Properties
Globularity: 0.00563031	Sterimol/B1: 2.18344	Sterimol/B2: 2.50925	Sterimol/B3: 3.09145
Sterimol/B4: 6.93073	Sterimol/L: 14.2944

Surface and Volume Properties
Accessible surface: 485.727	Positive charged surface: 240.333	Negative charged surface: 201.503	Volume: 280.125
Hydrophobic surface: 440.952	Hydrophilic surface: 44.775

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.