MMsINC Database Search


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MMsINC code: MMs02553969

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

Oc1c(cc(Nc2cc(ccc2)C(O)=O)cc1C(C)C)C(C)C

InChI:

InChI=1/C19H23NO3/c1-11(2)16-9-15(10-17(12(3)4)18(16)21)20-14-7-5-6-13(8-14)19(22)23/h5-12,20-21H,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1039 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -4.99447	SlogP: 5.0808	Reactive groups: 0

Topological Properties
Globularity: 0.109905	Sterimol/B1: 2.26355	Sterimol/B2: 2.35944	Sterimol/B3: 5.31752
Sterimol/B4: 8.11435	Sterimol/L: 15.7925

Surface and Volume Properties
Accessible surface: 575.217	Positive charged surface: 372.347	Negative charged surface: 202.87	Volume: 318.375
Hydrophobic surface: 349.245	Hydrophilic surface: 225.972

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules

MMs02553970
OTAVA-ZINC00090661