MMsINC Database Search


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MMsINC code: MMs01580422

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)N(Cc1ccccc1)CCc1ccccc1)=O

InChI:

InChI=1/C24H23NO4/c26-22-13-11-21(12-14-22)24(28)29-18-23(27)25(17-20-9-5-2-6-10-20)16-15-19-7-3-1-4-8-19/h1-14,26H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4895 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -5.06851	SlogP: 4.08687	Reactive groups: 0

Topological Properties
Globularity: 0.0498562	Sterimol/B1: 2.9546	Sterimol/B2: 2.99101	Sterimol/B3: 4.04273
Sterimol/B4: 10.303	Sterimol/L: 19.1106

Surface and Volume Properties
Accessible surface: 691.531	Positive charged surface: 386.814	Negative charged surface: 304.717	Volume: 385.25
Hydrophobic surface: 568.523	Hydrophilic surface: 123.008

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

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Ions/Tautomers related molecules: no related molecules available.