MMsINC Database Search


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MMsINC code: MMs03547387

Type: Neutral
Formula: C₂₀H₁₃NO

SMILES:

Oc1c2c(c3c4c5c(ccc4[nH]c3cc2)cccc5)ccc1

InChI:

InChI=1/C20H13NO/c22-18-7-3-6-15-14(18)9-11-17-20(15)19-13-5-2-1-4-12(13)8-10-16(19)21-17/h1-11,21-22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1717 kcal/mol

Physical Properties
Molecular Weight: 283.33 g/mol	logS: -6.91527	SlogP: 5.3331	Reactive groups: 0

Topological Properties
Globularity: 0.00864671	Sterimol/B1: 2.47422	Sterimol/B2: 2.57028	Sterimol/B3: 2.86096
Sterimol/B4: 7.39893	Sterimol/L: 13.8401

Surface and Volume Properties
Accessible surface: 481.966	Positive charged surface: 244.282	Negative charged surface: 207.296	Volume: 273.125
Hydrophobic surface: 414.307	Hydrophilic surface: 67.659

Pharmacophoric Properties
Hydrogen bond donors: 2	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.