MMsINC Database Search


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MMsINC code: MMs01874396

Type: Neutral
Formula: C₂₅H₃₄O₃

SMILES:

O(C)c1cc(C)c(\C=C\C(=C/C=C/C(=C\C(OCC(C)C)=O)/C)\C)c(C)c1C

InChI:

InChI=1/C25H34O3/c1-17(2)16-28-25(26)14-19(4)11-9-10-18(3)12-13-23-20(5)15-24(27-8)22(7)21(23)6/h9-15,17H,16H2,1-8H3/b11-9+,13-12+,18-10+,19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.433 kcal/mol

Physical Properties
Molecular Weight: 382.544 g/mol	logS: -8.22083	SlogP: 6.28166	Reactive groups: 0

Topological Properties
Globularity: 0.0219095	Sterimol/B1: 2.16562	Sterimol/B2: 2.79316	Sterimol/B3: 4.56321
Sterimol/B4: 7.60869	Sterimol/L: 25.1266

Surface and Volume Properties
Accessible surface: 755.806	Positive charged surface: 513.544	Negative charged surface: 242.262	Volume: 419.75
Hydrophobic surface: 685.229	Hydrophilic surface: 70.577

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.