MMsINC Database Search


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MMsINC code: MMs01176012

Type: Neutral
Formula: C₂₈H₂₃NO₃

SMILES:

O1c2cc(ccc2OC1)CC(=O)N(Cc1ccccc1)c1cc(ccc1)-c1ccccc1

InChI:

InChI=1/C28H23NO3/c30-28(17-22-14-15-26-27(16-22)32-20-31-26)29(19-21-8-3-1-4-9-21)25-13-7-12-24(18-25)23-10-5-2-6-11-23/h1-16,18H,17,19-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.046 kcal/mol

Physical Properties
Molecular Weight: 421.496 g/mol	logS: -7.45973	SlogP: 6.12457	Reactive groups: 0

Topological Properties
Globularity: 0.131377	Sterimol/B1: 2.12675	Sterimol/B2: 2.35341	Sterimol/B3: 5.64372
Sterimol/B4: 12.343	Sterimol/L: 16.3057

Surface and Volume Properties
Accessible surface: 702.735	Positive charged surface: 397.476	Negative charged surface: 294.418	Volume: 412
Hydrophobic surface: 623.951	Hydrophilic surface: 78.784

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.