MMsINC Database Search


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MMsINC code: MMs00681688

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

OC1(c2c(N(Cc3ccccc3C)C1=O)cccc2)CC(=O)c1ccccc1O

InChI:

InChI=1/C24H21NO4/c1-16-8-2-3-9-17(16)15-25-20-12-6-5-11-19(20)24(29,23(25)28)14-22(27)18-10-4-7-13-21(18)26/h2-13,26,29H,14-15H2,1H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.205 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -5.26188	SlogP: 4.28592	Reactive groups: 0

Topological Properties
Globularity: 0.0704415	Sterimol/B1: 2.55891	Sterimol/B2: 3.49116	Sterimol/B3: 4.17238
Sterimol/B4: 9.55489	Sterimol/L: 17.3371

Surface and Volume Properties
Accessible surface: 623.414	Positive charged surface: 359.38	Negative charged surface: 264.034	Volume: 365.5
Hydrophobic surface: 520.735	Hydrophilic surface: 102.679

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.