MMsINC Database Search


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MMsINC code: MMs01584775

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

Oc1cc2c(cc1C(OC(C(=O)N1CCC(CC1)C)C)=O)cccc2

InChI:

InChI=1/C20H23NO4/c1-13-7-9-21(10-8-13)19(23)14(2)25-20(24)17-11-15-5-3-4-6-16(15)12-18(17)22/h3-6,11-14,22H,7-10H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1898 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.9457	SlogP: 3.3492	Reactive groups: 0

Topological Properties
Globularity: 0.0653034	Sterimol/B1: 2.39169	Sterimol/B2: 4.65503	Sterimol/B3: 4.95465
Sterimol/B4: 6.25604	Sterimol/L: 18.521

Surface and Volume Properties
Accessible surface: 609.385	Positive charged surface: 389.625	Negative charged surface: 209.414	Volume: 335.875
Hydrophobic surface: 469.737	Hydrophilic surface: 139.648

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